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AURORAFEINCHEMIE-ZINC03716148

 MMsINC code: MMs00456547
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)c1cccnc1N1CCNCC1
InChI:   InChI=1/C10H13N3O2/c14-10(15)8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -0.25059  SlogP: 0.1894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167777  Sterimol/B1: 3.42734  Sterimol/B2: 3.53889  Sterimol/B3: 3.64283
  Sterimol/B4: 6.37426  Sterimol/L: 11.517 
 
 Surface and Volume Properties
  Accessible surface: 401.767  Positive charged surface: 321.745  Negative charged surface: 80.0221  Volume: 194.875
  Hydrophobic surface: 273.228  Hydrophilic surface: 128.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.