MMsINC Database Search


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MMsINC code: MMs00527559

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1NC(=O)N(C=C1Nc1ccccc1)COCc1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-17-16(19-15-9-5-2-6-10-15)11-21(18(23)20-17)13-24-12-14-7-3-1-4-8-14/h1-11,19H,12-13H2,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7663 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.57945	SlogP: 2.9324	Reactive groups: 0

Topological Properties
Globularity: 0.123702	Sterimol/B1: 2.97646	Sterimol/B2: 3.80266	Sterimol/B3: 3.97331
Sterimol/B4: 7.28725	Sterimol/L: 15.6995

Surface and Volume Properties
Accessible surface: 576.108	Positive charged surface: 334.145	Negative charged surface: 241.963	Volume: 307.125
Hydrophobic surface: 430.8	Hydrophilic surface: 145.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.