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CHEMBRIDGE-ZINC00438284

 MMsINC code: MMs00615197
Type: Ionized
Formula: C10H14N5O+
SMILES:   O=C(C)c1ccc(NC(NC(=[NH2+])N)=N)cc1
InChI:   InChI=1/C10H13N5O/c1-6(16)7-2-4-8(5-3-7)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.256 g/mol  logS: -2.45211  SlogP: -1.10073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024642  Sterimol/B1: 2.2592  Sterimol/B2: 2.51677  Sterimol/B3: 3.04506
  Sterimol/B4: 5.42123  Sterimol/L: 15.5626 
 
 Surface and Volume Properties
  Accessible surface: 445.743  Positive charged surface: 299.452  Negative charged surface: 146.291  Volume: 211.875
  Hydrophobic surface: 202.958  Hydrophilic surface: 242.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00615196
CHEMBRIDGE-ZINC00438284