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NCID-ZINC01558602

 MMsINC code: MMs02221581
Type: Tautomer
Formula: C10H15N5
SMILES:   n1n(c2N=CN(CCCC)C(=N)c2c1)C
InChI:   InChI=1/C10H15N5/c1-3-4-5-15-7-12-10-8(9(15)11)6-13-14(10)2/h6-7,11H,3-5H2,1-2H3/b11-9-

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Potential Energy
Epot(MMFF94)=31.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -1.86801  SlogP: 1.88017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12826  Sterimol/B1: 3.1153  Sterimol/B2: 3.63982  Sterimol/B3: 3.88168
  Sterimol/B4: 5.30853  Sterimol/L: 13.5889 
 
 Surface and Volume Properties
  Accessible surface: 438.168  Positive charged surface: 335.466  Negative charged surface: 102.702  Volume: 209.25
  Hydrophobic surface: 308.385  Hydrophilic surface: 129.783
 
 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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Parent related molecule:


MMs02221580
NCID-ZINC01558602