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AURORAFEINCHEMIE-ZINC05093385

 MMsINC code: MMs00472287
Type: Ionized
Formula: C14H18N5O+
SMILES:   O=C(N\N=C\c1c2nccnc2ccc1)C([NH3+])C(C)C
InChI:   InChI=1/C14H17N5O/c1-9(2)12(15)14(20)19-18-8-10-4-3-5-11-13(10)17-7-6-16-11/h3-9,12H,15H2,1-2H3,(H,19,20)/p+1/b18-8+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -1.46717  SlogP: 0.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056775  Sterimol/B1: 2.51123  Sterimol/B2: 4.1053  Sterimol/B3: 5.29836
  Sterimol/B4: 5.5372  Sterimol/L: 15.4588 
 
 Surface and Volume Properties
  Accessible surface: 532.13  Positive charged surface: 395.46  Negative charged surface: 136.67  Volume: 269.75
  Hydrophobic surface: 344.088  Hydrophilic surface: 188.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00472286
AURORAFEINCHEMIE-ZINC05093385