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MDPI-ZINC03852587

 MMsINC code: MMs02183977
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C1NC=Nc2n(cc(c12)C)C
InChI:   InChI=1/C8H9N3O/c1-5-3-11(2)7-6(5)8(12)10-4-9-7/h3-4H,1-2H3,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -0.89669  SlogP: 1.09592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375055  Sterimol/B1: 1.969  Sterimol/B2: 2.51182  Sterimol/B3: 2.51615
  Sterimol/B4: 7.13533  Sterimol/L: 9.57409 
 
 Surface and Volume Properties
  Accessible surface: 345.258  Positive charged surface: 244.073  Negative charged surface: 101.185  Volume: 157.25
  Hydrophobic surface: 216.644  Hydrophilic surface: 128.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.