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IBS-ZINC00040186

 MMsINC code: MMs01728617
Type: Neutral
Formula: C10H15N5O2
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)N(CC)CC)C
InChI:   InChI=1/C10H15N5O2/c1-4-15(5-2)9-11-6-7(12-9)14(3)10(17)13-8(6)16/h4-5H2,1-3H3,(H,11,12)(H,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -2.08388  SlogP: 0.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786233  Sterimol/B1: 2.15509  Sterimol/B2: 2.4813  Sterimol/B3: 4.11524
  Sterimol/B4: 7.19178  Sterimol/L: 12.2191 
 
 Surface and Volume Properties
  Accessible surface: 445.797  Positive charged surface: 324.327  Negative charged surface: 121.469  Volume: 220.5
  Hydrophobic surface: 224.233  Hydrophilic surface: 221.564
 
 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.