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PUBCHEM-ZINC06907388

 MMsINC code: MMs03897821
Type: Neutral
Formula: C9H14N5O+
SMILES:   O=C1N=C(N[n+]2c1c([nH]c2CCC)C)N
InChI:   InChI=1/C9H13N5O/c1-3-4-6-11-5(2)7-8(15)12-9(10)13-14(6)7/h3-4H2,1-2H3,(H3,10,12,13,15)/p+1

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Potential Energy
Epot(MMFF94)=66.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -1.87049  SlogP: -0.42491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611615  Sterimol/B1: 2.46593  Sterimol/B2: 3.1936  Sterimol/B3: 5.28677
  Sterimol/B4: 5.57858  Sterimol/L: 11.9024 
 
 Surface and Volume Properties
  Accessible surface: 417.979  Positive charged surface: 301.855  Negative charged surface: 116.124  Volume: 197.25
  Hydrophobic surface: 207.559  Hydrophilic surface: 210.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.