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PUBCHEM-ZINC00385645

 MMsINC code: MMs02669865
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(C(=O)c1c2nc[nH]c2ccc1)C1C2CCN(C1)CC2
InChI:   InChI=1/C15H17N3O2/c19-15(11-2-1-3-12-14(11)17-9-16-12)20-13-8-18-6-4-10(13)5-7-18/h1-3,9-10,13H,4-8H2,(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.86175  SlogP: 1.8139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596428  Sterimol/B1: 2.56449  Sterimol/B2: 3.39279  Sterimol/B3: 3.5134
  Sterimol/B4: 6.70189  Sterimol/L: 14.6308 
 
 Surface and Volume Properties
  Accessible surface: 487.394  Positive charged surface: 370.664  Negative charged surface: 116.73  Volume: 255.75
  Hydrophobic surface: 408.378  Hydrophilic surface: 79.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02669866
PUBCHEM-ZINC00385645