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IBS-ZINC02201395

 MMsINC code: MMs01800718
Type: Neutral
Formula: C8H12N4O2
SMILES:   O=C(NCCCn1ccnc1)\C=N\O
InChI:   InChI=1/C8H12N4O2/c13-8(6-11-14)10-2-1-4-12-5-3-9-7-12/h3,5-7,14H,1-2,4H2,(H,10,13)/b11-6+

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Potential Energy
Epot(MMFF94)=34.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.21 g/mol  logS: -0.10522  SlogP: 0.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526263  Sterimol/B1: 2.12611  Sterimol/B2: 3.18784  Sterimol/B3: 3.79883
  Sterimol/B4: 4.33135  Sterimol/L: 15.7951 
 
 Surface and Volume Properties
  Accessible surface: 427.815  Positive charged surface: 312.649  Negative charged surface: 115.166  Volume: 185.625
  Hydrophobic surface: 230.216  Hydrophilic surface: 197.599
 
 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.