MMsINC Database Search


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MMsINC code: MMs01690401

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C(NC)c1ccc(NC(=O)c2n[nH]c3c2cccc3)cc1

InChI:

InChI=1/C16H14N4O2/c1-17-15(21)10-6-8-11(9-7-10)18-16(22)14-12-4-2-3-5-13(12)19-20-14/h2-9H,1H3,(H,17,21)(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8611 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.93664	SlogP: 2.1748	Reactive groups: 0

Topological Properties
Globularity: 0.0117205	Sterimol/B1: 2.30703	Sterimol/B2: 3.05402	Sterimol/B3: 4.01835
Sterimol/B4: 4.50234	Sterimol/L: 18.5654

Surface and Volume Properties
Accessible surface: 546.976	Positive charged surface: 330.574	Negative charged surface: 209.59	Volume: 273
Hydrophobic surface: 395.236	Hydrophilic surface: 151.74

Pharmacophoric Properties
Hydrogen bond donors: 4	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.