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KEYORGANICS-ZINC03884423

 MMsINC code: MMs02114334
Type: Ionized
Formula: C11H16N3+
SMILES:   [NH+](Cc1n2C=C(C=Cc2nc1)C)(C)C
InChI:   InChI=1/C11H15N3/c1-9-4-5-11-12-6-10(8-13(2)3)14(11)7-9/h4-7H,8H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -0.63265  SlogP: 0.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944775  Sterimol/B1: 2.30649  Sterimol/B2: 2.90563  Sterimol/B3: 3.82017
  Sterimol/B4: 6.67915  Sterimol/L: 12.0481 
 
 Surface and Volume Properties
  Accessible surface: 412.705  Positive charged surface: 322.494  Negative charged surface: 90.2109  Volume: 205.625
  Hydrophobic surface: 334.305  Hydrophilic surface: 78.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02114332
KEYORGANICS-ZINC03884423