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NANOSIN-ZINC00244205

 MMsINC code: MMs02191302
Type: Neutral
Formula: C7H11N3O
SMILES:   O=C(N)CCn1ccnc1C
InChI:   InChI=1/C7H11N3O/c1-6-9-3-5-10(6)4-2-7(8)11/h3,5H,2,4H2,1H3,(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.54948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.185 g/mol  logS: -0.03588  SlogP: 0.33332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119402  Sterimol/B1: 2.07836  Sterimol/B2: 2.82851  Sterimol/B3: 3.21636
  Sterimol/B4: 6.13506  Sterimol/L: 11.202 
 
 Surface and Volume Properties
  Accessible surface: 353.125  Positive charged surface: 250.722  Negative charged surface: 102.403  Volume: 153.125
  Hydrophobic surface: 208.993  Hydrophilic surface: 144.132
 
 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.