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NANOSIN-ZINC00330524

 MMsINC code: MMs02192226
Type: Neutral
Formula: C10H10N4O
SMILES:   O=C(N)c1nc2c(nc1NC)cccc2
InChI:   InChI=1/C10H10N4O/c1-12-10-8(9(11)15)13-6-4-2-3-5-7(6)14-10/h2-5H,1H3,(H2,11,15)(H,12,14)

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Potential Energy
Epot(MMFF94)=70.5336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -1.19684  SlogP: 0.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0099317  Sterimol/B1: 1.969  Sterimol/B2: 2.31185  Sterimol/B3: 2.42944
  Sterimol/B4: 7.57226  Sterimol/L: 11.1987 
 
 Surface and Volume Properties
  Accessible surface: 402.746  Positive charged surface: 284.468  Negative charged surface: 118.278  Volume: 186.75
  Hydrophobic surface: 245.972  Hydrophilic surface: 156.774
 
 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.