MMsINC Database Search


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MMsINC code: MMs00060143

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(CC#N)CC#N

InChI:

InChI=1/C14H15N3O4/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)17(6-4-15)7-5-16/h8-9H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.252 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.3309	SlogP: 1.20177	Reactive groups: 0

Topological Properties
Globularity: 0.0661105	Sterimol/B1: 2.1641	Sterimol/B2: 2.86892	Sterimol/B3: 3.77784
Sterimol/B4: 9.43548	Sterimol/L: 13.6081

Surface and Volume Properties
Accessible surface: 512.069	Positive charged surface: 368.374	Negative charged surface: 143.695	Volume: 270
Hydrophobic surface: 320.473	Hydrophilic surface: 191.596

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.