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CHEMDIV-ZINC00218256

 MMsINC code: MMs00842506
Type: Neutral
Formula: C12H15N5O
SMILES:   O(C)c1ccc(cc1)CN(C)c1nc(ncn1)N
InChI:   InChI=1/C12H15N5O/c1-17(12-15-8-14-11(13)16-12)7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.286 g/mol  logS: -3.12025  SlogP: 1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126705  Sterimol/B1: 2.21  Sterimol/B2: 3.54311  Sterimol/B3: 4.09081
  Sterimol/B4: 6.71399  Sterimol/L: 14.553 
 
 Surface and Volume Properties
  Accessible surface: 472.756  Positive charged surface: 375.755  Negative charged surface: 97.001  Volume: 237.25
  Hydrophobic surface: 311.569  Hydrophilic surface: 161.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.