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CHEMDIV-ZINC06751589

 MMsINC code: MMs01014601
Type: Neutral
Formula: C20H23N5O2
SMILES:   OC(=O)C1CCN(CC1)c1nnc(c2c1nn(c2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C20H23N5O2/c1-12-4-6-16(7-5-12)25-14(3)17-13(2)21-22-19(18(17)23-25)24-10-8-15(9-11-24)20(26)27/h4-7,15H,8-11H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -3.76422  SlogP: 3.04176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032537  Sterimol/B1: 2.15  Sterimol/B2: 3.13584  Sterimol/B3: 3.21366
  Sterimol/B4: 10.3193  Sterimol/L: 16.8693 
 
 Surface and Volume Properties
  Accessible surface: 624.373  Positive charged surface: 392.536  Negative charged surface: 226.71  Volume: 347.875
  Hydrophobic surface: 467.225  Hydrophilic surface: 157.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01014602
CHEMDIV-ZINC06751589