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PUBCHEM-ZINC01745738

 MMsINC code: MMs02819757
Type: Neutral
Formula: C7H11N3O
SMILES:   O(CCC)c1nc(N)ccn1
InChI:   InChI=1/C7H11N3O/c1-2-5-11-7-9-4-3-6(8)10-7/h3-4H,2,5H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.21118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -1.50098  SlogP: 0.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218715  Sterimol/B1: 2.37469  Sterimol/B2: 2.376  Sterimol/B3: 3.71069
  Sterimol/B4: 4.08693  Sterimol/L: 12.8612 
 
 Surface and Volume Properties
  Accessible surface: 363.657  Positive charged surface: 279.508  Negative charged surface: 84.149  Volume: 155.5
  Hydrophobic surface: 221.138  Hydrophilic surface: 142.519
 
 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.