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NCID-ZINC01654530

 MMsINC code: MMs02293217
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)N(C=C1C)CCCN(C)C
InChI:   InChI=1/C10H17N3O2/c1-8-7-13(6-4-5-12(2)3)10(15)11-9(8)14/h7H,4-6H2,1-3H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=-3.14254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.42367  SlogP: 0.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782382  Sterimol/B1: 2.33239  Sterimol/B2: 2.84533  Sterimol/B3: 3.98762
  Sterimol/B4: 5.77386  Sterimol/L: 13.4768 
 
 Surface and Volume Properties
  Accessible surface: 445.161  Positive charged surface: 342.012  Negative charged surface: 103.149  Volume: 213.375
  Hydrophobic surface: 329.109  Hydrophilic surface: 116.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02293218
NCID-ZINC01654530