MMsINC Database Search


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MMsINC code: MMs02704601

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C#N)\C=C(/O)\C

InChI:

InChI=1/C11H10N2O2/c1-8(14)5-11(15)13-10-4-2-3-9(6-10)7-12/h2-6,14H,1H3,(H,13,15)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1387 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.12516	SlogP: 1.95858	Reactive groups: 0

Topological Properties
Globularity: 0.0170882	Sterimol/B1: 2.31614	Sterimol/B2: 2.6167	Sterimol/B3: 4.22875
Sterimol/B4: 5.37151	Sterimol/L: 13.2749

Surface and Volume Properties
Accessible surface: 416.231	Positive charged surface: 223.994	Negative charged surface: 192.237	Volume: 194.125
Hydrophobic surface: 264.055	Hydrophilic surface: 152.176

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

MMs02704603 PUBCHEM-ZINC00564217	MMs02704605 PUBCHEM-ZINC00564217	MMs02704602 PUBCHEM-ZINC00564217
MMs02704604 PUBCHEM-ZINC00564217