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MDPI-ZINC01679223

 MMsINC code: MMs02175938
Type: Neutral
Formula: C10H12N4O
SMILES:   O=C1NC=Nc2n(ncc12)C1CCCC1
InChI:   InChI=1/C10H12N4O/c15-10-8-5-13-14(7-3-1-2-4-7)9(8)11-6-12-10/h5-7H,1-4H2,(H,11,12,15)

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Potential Energy
Epot(MMFF94)=22.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -1.68496  SlogP: 1.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999956  Sterimol/B1: 2.50776  Sterimol/B2: 3.35707  Sterimol/B3: 3.47727
  Sterimol/B4: 6.16541  Sterimol/L: 11.9669 
 
 Surface and Volume Properties
  Accessible surface: 402.057  Positive charged surface: 294.504  Negative charged surface: 107.554  Volume: 191.125
  Hydrophobic surface: 276.266  Hydrophilic surface: 125.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.