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IFLAB-ZINC05251924

 MMsINC code: MMs02083644
Type: Neutral
Formula: C19H23N7O3
SMILES:   O=C1N(CC(=O)NN)C(=O)N(c2nc3n(c12)CC(CN3c1ccccc1C)C)C
InChI:   InChI=1/C19H23N7O3/c1-11-8-24(13-7-5-4-6-12(13)2)18-21-16-15(25(18)9-11)17(28)26(10-14(27)22-20)19(29)23(16)3/h4-7,11H,8-10,20H2,1-3H3,(H,22,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.439 g/mol  logS: -4.01268  SlogP: 1.24762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109597  Sterimol/B1: 2.31134  Sterimol/B2: 5.64174  Sterimol/B3: 5.92983
  Sterimol/B4: 6.19024  Sterimol/L: 17.1355 
 
 Surface and Volume Properties
  Accessible surface: 646.752  Positive charged surface: 445.928  Negative charged surface: 200.824  Volume: 367.125
  Hydrophobic surface: 412.664  Hydrophilic surface: 234.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.