MMsINC Database Search


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MMsINC code: MMs01232078

Type: Neutral
Formula: C₁₉H₁₂N₄O₃

SMILES:

O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OC)=O)cccc3

InChI:

InChI=1/C19H12N4O3/c1-26-19(25)14-15-17(21-12-8-4-3-7-11(12)20-15)23-13-9-5-2-6-10(13)18(24)22-16(14)23/h2-9H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.648 kcal/mol

Physical Properties
Molecular Weight: 344.33 g/mol	logS: -5.38775	SlogP: 2.926	Reactive groups: 0

Topological Properties
Globularity: 0.016133	Sterimol/B1: 1.97882	Sterimol/B2: 2.45407	Sterimol/B3: 3.76391
Sterimol/B4: 11.2237	Sterimol/L: 14.6953

Surface and Volume Properties
Accessible surface: 557.865	Positive charged surface: 311.601	Negative charged surface: 246.264	Volume: 302.125
Hydrophobic surface: 415.818	Hydrophilic surface: 142.047

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.