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NCID-ZINC01680615

 MMsINC code: MMs02314766
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2n(ncc2c1NCCC)C
InChI:   InChI=1/C9H13N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=23.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.86567  SlogP: 1.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202502  Sterimol/B1: 2.37532  Sterimol/B2: 2.5129  Sterimol/B3: 4.16773
  Sterimol/B4: 4.76829  Sterimol/L: 14.1832 
 
 Surface and Volume Properties
  Accessible surface: 415.213  Positive charged surface: 341.435  Negative charged surface: 67.6909  Volume: 191.25
  Hydrophobic surface: 298.545  Hydrophilic surface: 116.668
 
 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.