MMsINC Database Search


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MMsINC code: MMs02819346

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C(NC(=O)\C=C\c1cccnc1)C=C

InChI:

InChI=1/C11H10N2O2/c1-2-10(14)13-11(15)6-5-9-4-3-7-12-8-9/h2-8H,1H2,(H,13,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2506 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -1.66223	SlogP: 0.9236	Reactive groups: 0

Topological Properties
Globularity: 3.02764e-07	Sterimol/B1: 2.09864	Sterimol/B2: 2.10002	Sterimol/B3: 3.48383
Sterimol/B4: 3.67649	Sterimol/L: 15.7767

Surface and Volume Properties
Accessible surface: 419.659	Positive charged surface: 240.067	Negative charged surface: 179.592	Volume: 195.75
Hydrophobic surface: 283.242	Hydrophilic surface: 136.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.