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ASINEX-ZINC04476489

 MMsINC code: MMs00340051
Type: Neutral
Formula: C10H19N3O2
SMILES:   O=C(NCC1N(CCC1)CC)C(=O)NC
InChI:   InChI=1/C10H19N3O2/c1-3-13-6-4-5-8(13)7-12-10(15)9(14)11-2/h8H,3-7H2,1-2H3,(H,11,14)(H,12,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: -0.71316  SlogP: -0.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475936  Sterimol/B1: 2.35428  Sterimol/B2: 2.81897  Sterimol/B3: 3.18147
  Sterimol/B4: 6.50494  Sterimol/L: 14.8841 
 
 Surface and Volume Properties
  Accessible surface: 458.354  Positive charged surface: 362.745  Negative charged surface: 95.6083  Volume: 218.75
  Hydrophobic surface: 328.239  Hydrophilic surface: 130.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00340052
ASINEX-ZINC04476489