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MMsINC code: MMs01011381

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1cc(ccc1)C

InChI:

InChI=1/C20H15N3O2/c1-12-6-5-9-14(10-12)16-11-15(20(24)25)17-18(22-23-19(17)21-16)13-7-3-2-4-8-13/h2-11H,1H3,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5018 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -7.14065	SlogP: 2.96382	Reactive groups: 0

Topological Properties
Globularity: 0.0248837	Sterimol/B1: 2.90817	Sterimol/B2: 3.19266	Sterimol/B3: 3.32189
Sterimol/B4: 6.55096	Sterimol/L: 17.6547

Surface and Volume Properties
Accessible surface: 572.194	Positive charged surface: 301.129	Negative charged surface: 262.31	Volume: 311.375
Hydrophobic surface: 431.451	Hydrophilic surface: 140.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01011380
CHEMDIV-ZINC06748967