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PUBCHEM-ZINC02046882

 MMsINC code: MMs02865168
Type: Neutral
Formula: C6H13N3O
SMILES:   O=C(N)N1CCC(N)CC1
InChI:   InChI=1/C6H13N3O/c7-5-1-3-9(4-2-5)6(8)10/h5H,1-4,7H2,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.19 g/mol  logS: 0.15193  SlogP: -0.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157742  Sterimol/B1: 2.55769  Sterimol/B2: 2.61172  Sterimol/B3: 3.50365
  Sterimol/B4: 4.88396  Sterimol/L: 10.2753 
 
 Surface and Volume Properties
  Accessible surface: 322.369  Positive charged surface: 254.086  Negative charged surface: 68.2831  Volume: 141
  Hydrophobic surface: 162.588  Hydrophilic surface: 159.781
 
 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


MMs02865169
PUBCHEM-ZINC02046882