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NCID-ZINC01755467

 MMsINC code: MMs02364360
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1NC(=O)NC=C1CNCCN(C)C
InChI:   InChI=1/C9H16N4O2/c1-13(2)4-3-10-5-7-6-11-9(15)12-8(7)14/h6,10H,3-5H2,1-2H3,(H2,11,12,14,15)

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Potential Energy
Epot(MMFF94)=-3.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.08747  SlogP: -1.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706598  Sterimol/B1: 2.4412  Sterimol/B2: 2.53879  Sterimol/B3: 4.1816
  Sterimol/B4: 4.85269  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 439.958  Positive charged surface: 340.164  Negative charged surface: 99.794  Volume: 205.125
  Hydrophobic surface: 262.932  Hydrophilic surface: 177.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02364361
NCID-ZINC01755467