MMsINC Database Search


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MMsINC code: MMs01742250

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)N\N=C\c1cccnc1)cccc2

InChI:

InChI=1/C16H12N4O3/c21-14-11-5-1-2-6-12(11)19-15(22)13(14)16(23)20-18-9-10-4-3-7-17-8-10/h1-9H,(H,20,23)(H2,19,21,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7275 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -2.82043	SlogP: 1.4531	Reactive groups: 0

Topological Properties
Globularity: 0.0384769	Sterimol/B1: 2.39953	Sterimol/B2: 3.54995	Sterimol/B3: 3.65647
Sterimol/B4: 6.41655	Sterimol/L: 18.4951

Surface and Volume Properties
Accessible surface: 546.988	Positive charged surface: 335.025	Negative charged surface: 211.964	Volume: 275.75
Hydrophobic surface: 356.852	Hydrophilic surface: 190.136

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.