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NCID-ZINC04775651

 MMsINC code: MMs02404177
Type: Neutral
Formula: C4H10N2O2
SMILES:   O=C(NO)C(N)CC
InChI:   InChI=1/C4H10N2O2/c1-2-3(5)4(7)6-8/h3,8H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.10717  SlogP: -0.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117439  Sterimol/B1: 2.17647  Sterimol/B2: 2.88365  Sterimol/B3: 3.02509
  Sterimol/B4: 4.57052  Sterimol/L: 9.76629 
 
 Surface and Volume Properties
  Accessible surface: 295.276  Positive charged surface: 194.508  Negative charged surface: 100.768  Volume: 113.375
  Hydrophobic surface: 100.761  Hydrophilic surface: 194.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02404178
NCID-ZINC04775651