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NCID-ZINC04823895

 MMsINC code: MMs02410119
Type: Neutral
Formula: C9H14N5+
SMILES:   [NH2+]=C(N\N=C(/C)\c1cc(N)ccc1)N
InChI:   InChI=1/C9H13N5/c1-6(13-14-9(11)12)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H4,11,12,14)/p+1/b13-6+

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Potential Energy
Epot(MMFF94)=-4.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -1.92087  SlogP: -1.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366025  Sterimol/B1: 2.52792  Sterimol/B2: 3.08388  Sterimol/B3: 3.6894
  Sterimol/B4: 5.09557  Sterimol/L: 12.9975 
 
 Surface and Volume Properties
  Accessible surface: 423.677  Positive charged surface: 306.987  Negative charged surface: 116.69  Volume: 195.75
  Hydrophobic surface: 203.462  Hydrophilic surface: 220.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02410120
NCID-ZINC04823895