MMsINC Database Search


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MMsINC code: MMs00148215

Type: Neutral
Formula: C₂₀H₁₂N₆O₂

SMILES:

O=C(n1nnc2c1cccc2)c1ccc(cc1)C(=O)n1nnc2c1cccc2

InChI:

InChI=1/C20H12N6O2/c27-19(25-17-7-3-1-5-15(17)21-23-25)13-9-11-14(12-10-13)20(28)26-18-8-4-2-6-16(18)22-24-26/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.778 kcal/mol

Physical Properties
Molecular Weight: 368.356 g/mol	logS: -5.02688	SlogP: 2.553	Reactive groups: 0

Topological Properties
Globularity: 0.000470204	Sterimol/B1: 2.12569	Sterimol/B2: 2.27803	Sterimol/B3: 3.42968
Sterimol/B4: 5.90959	Sterimol/L: 20.0081

Surface and Volume Properties
Accessible surface: 588.676	Positive charged surface: 254.215	Negative charged surface: 334.461	Volume: 323.75
Hydrophobic surface: 431.473	Hydrophilic surface: 157.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.