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NCID-ZINC01577751

 MMsINC code: MMs02235937
Type: Neutral
Formula: C4H12N4
SMILES:   NC1C(N)C(N)C1N
InChI:   InChI=1/C4H12N4/c5-1-2(6)4(8)3(1)7/h1-4H,5-8H2/t1-,2-,3-,4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.168 g/mol  logS: 1.49518  SlogP: -2.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290926  Sterimol/B1: 2.43399  Sterimol/B2: 3.24992  Sterimol/B3: 3.63896
  Sterimol/B4: 4.16897  Sterimol/L: 7.97992 
 
 Surface and Volume Properties
  Accessible surface: 291.713  Positive charged surface: 183.339  Negative charged surface: 43.4964  Volume: 118.125
  Hydrophobic surface: 64.8773  Hydrophilic surface: 226.8357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02235939
NCID-ZINC01577751


MMs02235938
NCID-ZINC01577751