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NCID-ZINC01699123

 MMsINC code: MMs02329326
Type: Neutral
Formula: C14H16N9+
SMILES:   [NH2+]=C(N(N)C)c1nc2c(nc(nc2N)-c2ccccc2)nc1N
InChI:   InChI=1/C14H15N9/c1-23(18)12(17)8-10(15)21-14-9(19-8)11(16)20-13(22-14)7-5-3-2-4-6-7/h2-6,17H,18H2,1H3,(H4,15,16,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.345 g/mol  logS: -4.02929  SlogP: -1.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203011  Sterimol/B1: 2.66851  Sterimol/B2: 3.52125  Sterimol/B3: 4.66951
  Sterimol/B4: 5.28759  Sterimol/L: 17.2542 
 
 Surface and Volume Properties
  Accessible surface: 545.654  Positive charged surface: 387.864  Negative charged surface: 152.668  Volume: 286.5
  Hydrophobic surface: 242.483  Hydrophilic surface: 303.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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


MMs02329327
NCID-ZINC01699123