MMsINC Database Search


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MMsINC code: MMs03935358

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC(=O)/C(/Nc1ncccc1N)=C/C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O3/c1-10-4-6-11(7-5-10)14(20)9-13(16(21)22)19-15-12(17)3-2-8-18-15/h2-9H,17H2,1H3,(H,18,19)(H,21,22)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.011 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.09572	SlogP: 2.23552	Reactive groups: 1

Topological Properties
Globularity: 0.0563308	Sterimol/B1: 3.2684	Sterimol/B2: 3.68899	Sterimol/B3: 3.90412
Sterimol/B4: 6.37252	Sterimol/L: 16.0197

Surface and Volume Properties
Accessible surface: 540.654	Positive charged surface: 334.78	Negative charged surface: 205.875	Volume: 281.125
Hydrophobic surface: 367.424	Hydrophilic surface: 173.23

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

MMs03935359
SPECS-ZINC02025356