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NCID-ZINC04797456

 MMsINC code: MMs02406953
Type: Neutral
Formula: C7H10N4O3
SMILES:   O=C1N(C)C(=O)N(CC)C(N)=C1N=O
InChI:   InChI=1/C7H10N4O3/c1-3-11-5(8)4(9-14)6(12)10(2)7(11)13/h3,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=25.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.182 g/mol  logS: -1.06737  SlogP: -0.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868513  Sterimol/B1: 2.07875  Sterimol/B2: 2.86912  Sterimol/B3: 3.41744
  Sterimol/B4: 6.24203  Sterimol/L: 10.298 
 
 Surface and Volume Properties
  Accessible surface: 361.507  Positive charged surface: 233.405  Negative charged surface: 128.102  Volume: 167.25
  Hydrophobic surface: 213.81  Hydrophilic surface: 147.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.