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ANALYTICONDISCOVERY-ZINC08296564

 MMsINC code: MMs00039455
Type: Neutral
Formula: C12H13N3O2
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1C(N)CC2
InChI:   InChI=1/C12H13N3O2/c13-8-5-6-15-10(8)11(16)14-9-4-2-1-3-7(9)12(15)17/h1-4,8,10H,5-6,13H2,(H,14,16)/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.81792  SlogP: 0.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109543  Sterimol/B1: 2.72798  Sterimol/B2: 3.5611  Sterimol/B3: 3.82272
  Sterimol/B4: 4.70485  Sterimol/L: 12.0347 
 
 Surface and Volume Properties
  Accessible surface: 420.952  Positive charged surface: 276.304  Negative charged surface: 144.648  Volume: 210.625
  Hydrophobic surface: 272.065  Hydrophilic surface: 148.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00039456
ANALYTICONDISCOVERY-ZINC08296564