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NCID-ZINC04715432

 MMsINC code: MMs02396496
Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1NC(=NC=2NCC(=NC1=2)C)N
InChI:   InChI=1/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)

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Potential Energy
Epot(MMFF94)=27.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -1.38338  SlogP: -1.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267822  Sterimol/B1: 2.27198  Sterimol/B2: 2.98507  Sterimol/B3: 3.85114
  Sterimol/B4: 4.48018  Sterimol/L: 11.5935 
 
 Surface and Volume Properties
  Accessible surface: 359.056  Positive charged surface: 262.559  Negative charged surface: 96.4967  Volume: 156.75
  Hydrophobic surface: 125.449  Hydrophilic surface: 233.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.