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PUBCHEM-ZINC06385068

 MMsINC code: MMs03699330
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1N2CC(N(Cc3c2c(N1)ccc3)CC)C
InChI:   InChI=1/C13H17N3O/c1-3-15-8-10-5-4-6-11-12(10)16(7-9(15)2)13(17)14-11/h4-6,9H,3,7-8H2,1-2H3,(H,14,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.17527  SlogP: 2.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766477  Sterimol/B1: 2.5218  Sterimol/B2: 2.72156  Sterimol/B3: 3.96187
  Sterimol/B4: 7.11722  Sterimol/L: 11.6798 
 
 Surface and Volume Properties
  Accessible surface: 429.342  Positive charged surface: 294.387  Negative charged surface: 134.954  Volume: 226.125
  Hydrophobic surface: 305.038  Hydrophilic surface: 124.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03699331
PUBCHEM-ZINC06385068