MMsINC Database Search


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MMsINC code: MMs00371184

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C\Nc1ncccc1

InChI:

InChI=1/C17H14N4O3/c1-11-5-4-6-12(9-11)21-16(23)13(15(22)20-17(21)24)10-19-14-7-2-3-8-18-14/h2-10H,1H3,(H,18,19)(H,20,22,24)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2333 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -3.64566	SlogP: 1.96882	Reactive groups: 0

Topological Properties
Globularity: 0.0592247	Sterimol/B1: 2.44156	Sterimol/B2: 3.87731	Sterimol/B3: 5.72174
Sterimol/B4: 6.62476	Sterimol/L: 16.676

Surface and Volume Properties
Accessible surface: 556.15	Positive charged surface: 317.801	Negative charged surface: 238.349	Volume: 289.25
Hydrophobic surface: 387.103	Hydrophilic surface: 169.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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.