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NCID-ZINC04802759

 MMsINC code: MMs02407690
Type: Neutral
Formula: C7H8N4O3
SMILES:   O=C1NC(=O)N(CC=C)C(N)=C1N=O
InChI:   InChI=1/C7H8N4O3/c1-2-3-11-5(8)4(10-14)6(12)9-7(11)13/h2H,1,3,8H2,(H,9,12,13)

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Potential Energy
Epot(MMFF94)=24.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.166 g/mol  logS: -1.34238  SlogP: -0.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931399  Sterimol/B1: 2.39332  Sterimol/B2: 3.53713  Sterimol/B3: 3.91576
  Sterimol/B4: 4.34967  Sterimol/L: 11.4558 
 
 Surface and Volume Properties
  Accessible surface: 359.189  Positive charged surface: 193.309  Negative charged surface: 165.88  Volume: 164.125
  Hydrophobic surface: 128.69  Hydrophilic surface: 230.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.