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PUBCHEM-ZINC05975459

 MMsINC code: MMs03470962
Type: Neutral
Formula: C5H12N4O3
SMILES:   OC(=O)C(N)CC\N=C(/NO)\N
InChI:   InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.176 g/mol  logS: 0.39656  SlogP: -1.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773632  Sterimol/B1: 3.02414  Sterimol/B2: 3.15535  Sterimol/B3: 3.43399
  Sterimol/B4: 4.29881  Sterimol/L: 11.7527 
 
 Surface and Volume Properties
  Accessible surface: 374.97  Positive charged surface: 267.233  Negative charged surface: 107.737  Volume: 154.375
  Hydrophobic surface: 72.5684  Hydrophilic surface: 302.4016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.