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PUBCHEM-ZINC06443112

 MMsINC code: MMs03733273
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NC(=O)NC(N)=C1CC(O)C
InChI:   InChI=1/C7H11N3O3/c1-3(11)2-4-5(8)9-7(13)10-6(4)12/h3,11H,2H2,1H3,(H4,8,9,10,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-24.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.47535  SlogP: -1.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113959  Sterimol/B1: 2.99327  Sterimol/B2: 3.35504  Sterimol/B3: 3.92485
  Sterimol/B4: 4.5879  Sterimol/L: 11.4533 
 
 Surface and Volume Properties
  Accessible surface: 358.249  Positive charged surface: 241.804  Negative charged surface: 116.445  Volume: 162
  Hydrophobic surface: 94.9076  Hydrophilic surface: 263.3414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.