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NCID-ZINC01641547

 MMsINC code: MMs02283529
Type: Neutral
Formula: C9H13N5O
SMILES:   OCCCNc1ncnc2n(ncc12)C
InChI:   InChI=1/C9H13N5O/c1-14-9-7(5-13-14)8(11-6-12-9)10-3-2-4-15/h5-6,15H,2-4H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=26.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.33592  SlogP: 0.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175988  Sterimol/B1: 2.37527  Sterimol/B2: 2.51305  Sterimol/B3: 3.84754
  Sterimol/B4: 5.08564  Sterimol/L: 15.1281 
 
 Surface and Volume Properties
  Accessible surface: 432.053  Positive charged surface: 362.926  Negative charged surface: 63.5661  Volume: 197.25
  Hydrophobic surface: 283.771  Hydrophilic surface: 148.282
 
 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.