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PUBCHEM-ZINC05115440

 MMsINC code: MMs03203417
Type: Neutral
Formula: C17H23N5O
SMILES:   O=C(NC1CC2N(C(C1)CN(C2)C)C)c1n[nH]c2c1cccc2
InChI:   InChI=1/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/t11-,12+,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -2.46365  SlogP: 1.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723517  Sterimol/B1: 2.13369  Sterimol/B2: 2.77404  Sterimol/B3: 5.0309
  Sterimol/B4: 6.80975  Sterimol/L: 16.4028 
 
 Surface and Volume Properties
  Accessible surface: 550.005  Positive charged surface: 418.256  Negative charged surface: 126.327  Volume: 305.125
  Hydrophobic surface: 450.231  Hydrophilic surface: 99.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03203418
PUBCHEM-ZINC05115440