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IBS-ZINC02139240

 MMsINC code: MMs01794526
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)N(C=C1)CCCNCCC
InChI:   InChI=1/C10H17N3O2/c1-2-5-11-6-3-7-13-8-4-9(14)12-10(13)15/h4,8,11H,2-3,5-7H2,1H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=-21.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.80475  SlogP: 0.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527168  Sterimol/B1: 2.78921  Sterimol/B2: 3.4741  Sterimol/B3: 3.62035
  Sterimol/B4: 3.9333  Sterimol/L: 16.1456 
 
 Surface and Volume Properties
  Accessible surface: 452.765  Positive charged surface: 316.46  Negative charged surface: 136.305  Volume: 211.125
  Hydrophobic surface: 291.228  Hydrophilic surface: 161.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01794527
IBS-ZINC02139240