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MMsINC code: MMs01553080

Type: Ionized
Formula: C₁₅H₁₁N₄O₂-

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C15H12N4O2/c20-15(21)12-5-3-4-11-10(8-17-14(11)12)9-18-19-13-6-1-2-7-16-13/h1-9,17H,(H,16,19)(H,20,21)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9688 kcal/mol

Physical Properties
Molecular Weight: 279.279 g/mol	logS: -2.57978	SlogP: 1.3724	Reactive groups: 0

Topological Properties
Globularity: 4.39581e-07	Sterimol/B1: 2.09959	Sterimol/B2: 2.10246	Sterimol/B3: 4.8151
Sterimol/B4: 4.87909	Sterimol/L: 16.6007

Surface and Volume Properties
Accessible surface: 508.645	Positive charged surface: 279.807	Negative charged surface: 223.411	Volume: 257.375
Hydrophobic surface: 324.752	Hydrophilic surface: 183.893

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01553079
ENAMINE-ZINC04819613