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PUBCHEM-ZINC04771514

 MMsINC code: MMs03168530
Type: Neutral
Formula: C7H11N3
SMILES:   [nH]1c2c(nc1)C(NCC2)C
InChI:   InChI=1/C7H11N3/c1-5-7-6(2-3-8-5)9-4-10-7/h4-5,8H,2-3H2,1H3,(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -0.54652  SlogP: 0.71187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124919  Sterimol/B1: 2.44345  Sterimol/B2: 2.53909  Sterimol/B3: 3.24433
  Sterimol/B4: 5.92501  Sterimol/L: 9.0852 
 
 Surface and Volume Properties
  Accessible surface: 319.03  Positive charged surface: 273.562  Negative charged surface: 45.4675  Volume: 140.25
  Hydrophobic surface: 227.751  Hydrophilic surface: 91.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03168531
PUBCHEM-ZINC04771514