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PUBCHEM-ZINC03649574

 MMsINC code: MMs03033551
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(N(C)C)cc1)NCCO
InChI:   InChI=1/C15H17N5O2/c1-20(2)11-5-3-10(4-6-11)13-12(9-16)14(22)19-15(18-13)17-7-8-21/h3-6,21H,7-8H2,1-2H3,(H2,17,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -2.68635  SlogP: 0.054984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486214  Sterimol/B1: 2.45354  Sterimol/B2: 2.84842  Sterimol/B3: 4.19455
  Sterimol/B4: 8.14056  Sterimol/L: 15.8978 
 
 Surface and Volume Properties
  Accessible surface: 549.099  Positive charged surface: 405.143  Negative charged surface: 143.956  Volume: 283
  Hydrophobic surface: 333.814  Hydrophilic surface: 215.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.