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NCID-ZINC01644920

 MMsINC code: MMs02285920
Type: Neutral
Formula: C7H10N4
SMILES:   n1c(NCC=C)ccnc1N
InChI:   InChI=1/C7H10N4/c1-2-4-9-6-3-5-10-7(8)11-6/h2-3,5H,1,4H2,(H3,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.185 g/mol  logS: -1.21431  SlogP: 0.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031726  Sterimol/B1: 2.24593  Sterimol/B2: 3.16192  Sterimol/B3: 3.27329
  Sterimol/B4: 4.58487  Sterimol/L: 12.622 
 
 Surface and Volume Properties
  Accessible surface: 360.776  Positive charged surface: 254.337  Negative charged surface: 106.439  Volume: 151.75
  Hydrophobic surface: 158.397  Hydrophilic surface: 202.379
 
 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.