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CHEMDIV-ZINC02486780

 MMsINC code: MMs00880688
Type: Neutral
Formula: C6H9N5O3
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)N
InChI:   InChI=1/C6H9N5O3/c7-2(12)1-11-4-3(9-6(11)14)8-5(13)10-4/h3-4H,1H2,(H2,7,12)(H,9,14)(H2,8,10,13)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-18.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: 0.15017  SlogP: -2.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159769  Sterimol/B1: 3.00487  Sterimol/B2: 3.49386  Sterimol/B3: 3.51358
  Sterimol/B4: 5.25502  Sterimol/L: 10.3143 
 
 Surface and Volume Properties
  Accessible surface: 349.689  Positive charged surface: 245.567  Negative charged surface: 104.122  Volume: 157.625
  Hydrophobic surface: 69.7968  Hydrophilic surface: 279.8922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.