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COMGENEX-ZINC00249980

 MMsINC code: MMs01120613
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NCC(C)C)C
InChI:   InChI=1/C14H19N3O/c1-9(2)8-15-10(3)13-16-12-7-5-4-6-11(12)14(18)17-13/h4-7,9-10,15H,8H2,1-3H3,(H,16,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.01635  SlogP: 2.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615697  Sterimol/B1: 2.08453  Sterimol/B2: 3.76251  Sterimol/B3: 4.77042
  Sterimol/B4: 5.89805  Sterimol/L: 14.6539 
 
 Surface and Volume Properties
  Accessible surface: 499.676  Positive charged surface: 327.357  Negative charged surface: 172.319  Volume: 252.125
  Hydrophobic surface: 362.008  Hydrophilic surface: 137.668
 
 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


MMs01120614
COMGENEX-ZINC00249980