MMsINC Database Search


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MMsINC code: MMs00181484

Type: Neutral
Formula: C₂₁H₁₄N₄O₂

SMILES:

O=C1N(C(=O)c2c1cc(N)cc2)c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H14N4O2/c22-13-7-10-15-16(11-13)21(27)25(20(15)26)14-8-5-12(6-9-14)19-23-17-3-1-2-4-18(17)24-19/h1-11H,22H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9878 kcal/mol

Physical Properties
Molecular Weight: 354.369 g/mol	logS: -6.58483	SlogP: 3.6127	Reactive groups: 0

Topological Properties
Globularity: 1.92583e-07	Sterimol/B1: 2.09871	Sterimol/B2: 2.1019	Sterimol/B3: 3.27332
Sterimol/B4: 4.87762	Sterimol/L: 20.5065

Surface and Volume Properties
Accessible surface: 599.25	Positive charged surface: 323.507	Negative charged surface: 275.742	Volume: 323.875
Hydrophobic surface: 433.891	Hydrophilic surface: 165.359

Pharmacophoric Properties
Hydrogen bond donors: 3	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.