MMsINC Database Search


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MMsINC code: MMs03719020

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1cc(N=Nc2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C16H13N3O2/c1-10-15(13-7-2-3-8-14(13)17-10)19-18-12-6-4-5-11(9-12)16(20)21/h2-9,17H,1H3,(H,20,21)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7915 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -4.11082	SlogP: 3.25522	Reactive groups: 0

Topological Properties
Globularity: 0.0403312	Sterimol/B1: 2.29818	Sterimol/B2: 2.51978	Sterimol/B3: 4.10391
Sterimol/B4: 8.12471	Sterimol/L: 15.5468

Surface and Volume Properties
Accessible surface: 513.183	Positive charged surface: 248.595	Negative charged surface: 259.442	Volume: 261.125
Hydrophobic surface: 393.573	Hydrophilic surface: 119.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03719019
PUBCHEM-ZINC06417874