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CHEMBLOCK-ZINC04558359

 MMsINC code: MMs00557049
Type: Neutral
Formula: C8H13N5O
SMILES:   O(\N=C(\Nc1nc(cc(n1)C)C)/N)C
InChI:   InChI=1/C8H13N5O/c1-5-4-6(2)11-8(10-5)12-7(9)13-14-3/h4H,1-3H3,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-4.10541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.226 g/mol  logS: -1.89311  SlogP: 0.38144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224399  Sterimol/B1: 2.14517  Sterimol/B2: 2.29419  Sterimol/B3: 2.50568
  Sterimol/B4: 7.25298  Sterimol/L: 12.8224 
 
 Surface and Volume Properties
  Accessible surface: 429.055  Positive charged surface: 330.605  Negative charged surface: 98.4501  Volume: 188
  Hydrophobic surface: 303.127  Hydrophilic surface: 125.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.