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NCID-ZINC04707497

 MMsINC code: MMs02395497
Type: Neutral
Formula: C5H8N4
SMILES:   N1=CN(C)C(N)=CC1=N
InChI:   InChI=1/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,6H,7H2,1H3/b6-4-

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Potential Energy
Epot(MMFF94)=-4.23075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -0.70377  SlogP: -0.26253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242114  Sterimol/B1: 2.09681  Sterimol/B2: 2.5137  Sterimol/B3: 3.37465
  Sterimol/B4: 4.72332  Sterimol/L: 9.33512 
 
 Surface and Volume Properties
  Accessible surface: 290.74  Positive charged surface: 221.776  Negative charged surface: 68.9645  Volume: 119.375
  Hydrophobic surface: 122.407  Hydrophilic surface: 168.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.