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ASINEX-ZINC04502936

 MMsINC code: MMs00344612
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)CC1N1CCN(CC1)CC
InChI:   InChI=1/C10H17N3O2/c1-2-12-3-5-13(6-4-12)8-7-9(14)11-10(8)15/h8H,2-7H2,1H3,(H,11,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.45301  SlogP: -0.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132111  Sterimol/B1: 2.56156  Sterimol/B2: 3.51663  Sterimol/B3: 3.68742
  Sterimol/B4: 5.35328  Sterimol/L: 12.6807 
 
 Surface and Volume Properties
  Accessible surface: 404.39  Positive charged surface: 301.263  Negative charged surface: 103.128  Volume: 203.125
  Hydrophobic surface: 262.315  Hydrophilic surface: 142.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00344613
ASINEX-ZINC04502936