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NCID-ZINC04714875

 MMsINC code: MMs02395796
Type: Tautomer
Formula: C5H4N4O
SMILES:   O=C1NN=C2N=CC=NC12
InChI:   InChI=1/C5H4N4O/c10-5-3-4(8-9-5)7-2-1-6-3/h1-3H,(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -0.90943  SlogP: -1.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856055  Sterimol/B1: 1.992  Sterimol/B2: 2.65384  Sterimol/B3: 3.45846
  Sterimol/B4: 4.21183  Sterimol/L: 9.06567 
 
 Surface and Volume Properties
  Accessible surface: 281.503  Positive charged surface: 179.36  Negative charged surface: 102.142  Volume: 113.375
  Hydrophobic surface: 64.5982  Hydrophilic surface: 216.9048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02395795
NCID-ZINC04714875