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LOPAC-ZINC02572275

 MMsINC code: MMs02125789
Type: Neutral
Formula: C6H11N3
SMILES:   [nH]1cc(nc1)CC(N)C
InChI:   InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: -0.19562  SlogP: 0.29937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157031  Sterimol/B1: 2.93491  Sterimol/B2: 3.21746  Sterimol/B3: 3.65733
  Sterimol/B4: 3.87345  Sterimol/L: 10.2342 
 
 Surface and Volume Properties
  Accessible surface: 319.845  Positive charged surface: 256.383  Negative charged surface: 63.4625  Volume: 131.875
  Hydrophobic surface: 184.497  Hydrophilic surface: 135.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02125791
LOPAC-ZINC02572275


MMs02125790
LOPAC-ZINC02572275