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ENAMINE-ZINC03182998

 MMsINC code: MMs01298347
Type: Neutral
Formula: C7H10N7-
SMILES:   n1n(CCc2nnn[n-]2)c(N)cc1C
InChI:   InChI=1/C7H10N7/c1-5-4-6(8)14(11-5)3-2-7-9-12-13-10-7/h4H,2-3,8H2,1H3/q-1

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Potential Energy
Epot(MMFF94)=3.66233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.206 g/mol  logS: 0.30338  SlogP: -0.57501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485169  Sterimol/B1: 2.41009  Sterimol/B2: 2.76583  Sterimol/B3: 2.82113
  Sterimol/B4: 5.8259  Sterimol/L: 13.2663 
 
 Surface and Volume Properties
  Accessible surface: 395.505  Positive charged surface: 207.417  Negative charged surface: 188.088  Volume: 175.125
  Hydrophobic surface: 209.757  Hydrophilic surface: 185.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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


MMs01298348
ENAMINE-ZINC03182998