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NCID-ZINC01563553

 MMsINC code: MMs02225325
Type: Neutral
Formula: C7H11N3
SMILES:   [nH]1c2c(nc1)CCN(C2)C
InChI:   InChI=1/C7H11N3/c1-10-3-2-6-7(4-10)9-5-8-6/h5H,2-4H2,1H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -0.35026  SlogP: 0.66397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780985  Sterimol/B1: 2.44458  Sterimol/B2: 2.83805  Sterimol/B3: 3.10629
  Sterimol/B4: 4.82622  Sterimol/L: 10.6154 
 
 Surface and Volume Properties
  Accessible surface: 321.425  Positive charged surface: 291.546  Negative charged surface: 29.8789  Volume: 140.125
  Hydrophobic surface: 259.87  Hydrophilic surface: 61.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02225327
NCID-ZINC01563553


MMs02225326
NCID-ZINC01563553