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COMGENEX-ZINC00249977

 MMsINC code: MMs01120609
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NC(C)C)C
InChI:   InChI=1/C13H17N3O/c1-8(2)14-9(3)12-15-11-7-5-4-6-10(11)13(17)16-12/h4-9,14H,1-3H3,(H,15,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.94002  SlogP: 1.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854498  Sterimol/B1: 2.66204  Sterimol/B2: 3.18744  Sterimol/B3: 4.45688
  Sterimol/B4: 5.85356  Sterimol/L: 13.9462 
 
 Surface and Volume Properties
  Accessible surface: 468.671  Positive charged surface: 300.246  Negative charged surface: 168.425  Volume: 237
  Hydrophobic surface: 325.714  Hydrophilic surface: 142.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01120610
COMGENEX-ZINC00249977