MMsINC Database Search


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MMsINC code: MMs01894426

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N4O3/c1-2-7-19-14(21)9(13(20)18-15(19)22)8-12-16-10-5-3-4-6-11(10)17-12/h2-6,8H,1,7H2,(H,16,17)(H,18,20,22)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5873 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -3.45286	SlogP: 1.2107	Reactive groups: 0

Topological Properties
Globularity: 0.050915	Sterimol/B1: 2.1748	Sterimol/B2: 2.70583	Sterimol/B3: 3.38154
Sterimol/B4: 8.51364	Sterimol/L: 14.1174

Surface and Volume Properties
Accessible surface: 506.688	Positive charged surface: 295.128	Negative charged surface: 211.56	Volume: 264.625
Hydrophobic surface: 287.152	Hydrophilic surface: 219.536

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.