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KEYORGANICS-ZINC03997605

 MMsINC code: MMs02114496
Type: Neutral
Formula: C3H8N2O2
SMILES:   O=C(NO)C(N)C
InChI:   InChI=1/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=44.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.109 g/mol  logS: 0.30894  SlogP: -1.161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140716  Sterimol/B1: 2.28475  Sterimol/B2: 2.52479  Sterimol/B3: 3.34756
  Sterimol/B4: 4.40091  Sterimol/L: 8.94056 
 
 Surface and Volume Properties
  Accessible surface: 270.452  Positive charged surface: 176.931  Negative charged surface: 93.5215  Volume: 96.5
  Hydrophobic surface: 68.0193  Hydrophilic surface: 202.4327
 
 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


MMs02114497
KEYORGANICS-ZINC03997605