MMsINC Database Search


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MMsINC code: MMs02298736

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N\OC(=O)N(C)C

InChI:

InChI=1/C19H16N4O3/c1-23(2)19(25)26-22-16-12-8-4-6-10-14(12)20-17(16)15-11-7-3-5-9-13(11)21-18(15)24/h3-10,20H,1-2H3,(H,21,24)/b17-15-,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.897 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.59344	SlogP: 2.8778	Reactive groups: 0

Topological Properties
Globularity: 0.0151041	Sterimol/B1: 1.969	Sterimol/B2: 2.40846	Sterimol/B3: 2.82463
Sterimol/B4: 11.128	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 567.292	Positive charged surface: 383.696	Negative charged surface: 183.597	Volume: 317.375
Hydrophobic surface: 442.306	Hydrophilic surface: 124.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.