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NCID-ZINC01654531

 MMsINC code: MMs02293219
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)N(C=C1)CCCN(C)C
InChI:   InChI=1/C9H15N3O2/c1-11(2)5-3-6-12-7-4-8(13)10-9(12)14/h4,7H,3,5-6H2,1-2H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=-5.09476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.40672  SlogP: 0.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077504  Sterimol/B1: 2.82509  Sterimol/B2: 3.42885  Sterimol/B3: 3.53947
  Sterimol/B4: 4.27775  Sterimol/L: 13.6755 
 
 Surface and Volume Properties
  Accessible surface: 411.478  Positive charged surface: 307.652  Negative charged surface: 103.826  Volume: 195.25
  Hydrophobic surface: 287.842  Hydrophilic surface: 123.636
 
 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


MMs02293220
NCID-ZINC01654531