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NCID-ZINC01592097

 MMsINC code: MMs02246666
Type: Neutral
Formula: C6H10N4
SMILES:   n1cncc(N)c1NCC
InChI:   InChI=1/C6H10N4/c1-2-9-6-5(7)3-8-4-10-6/h3-4H,2,7H2,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.174 g/mol  logS: -0.44355  SlogP: 0.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285508  Sterimol/B1: 2.37505  Sterimol/B2: 2.37614  Sterimol/B3: 3.83278
  Sterimol/B4: 4.71367  Sterimol/L: 10.7971 
 
 Surface and Volume Properties
  Accessible surface: 330.721  Positive charged surface: 270.753  Negative charged surface: 59.968  Volume: 140.625
  Hydrophobic surface: 172.801  Hydrophilic surface: 157.92
 
 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.