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PUBCHEM-ZINC03815013

 MMsINC code: MMs03077164
Type: Neutral
Formula: C17H20N6
SMILES:   n1c(N)c2c(nc1N)ncc(CNc1cc(ccc1C)C)c2C
InChI:   InChI=1/C17H20N6/c1-9-4-5-10(2)13(6-9)20-7-12-8-21-16-14(11(12)3)15(18)22-17(19)23-16/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -5.14077  SlogP: 2.99296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105089  Sterimol/B1: 2.18376  Sterimol/B2: 3.74026  Sterimol/B3: 4.63626
  Sterimol/B4: 6.90568  Sterimol/L: 16.8901 
 
 Surface and Volume Properties
  Accessible surface: 569.038  Positive charged surface: 386.383  Negative charged surface: 177.192  Volume: 301.5
  Hydrophobic surface: 362.575  Hydrophilic surface: 206.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.