MMsINC Database Search


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MMsINC code: MMs00594988

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C1NC(=O)N(C=C1)Cc1ccccc1

InChI:

InChI=1/C11H10N2O2/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.89847 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.07496	SlogP: 1.5185	Reactive groups: 0

Topological Properties
Globularity: 0.151917	Sterimol/B1: 2.47325	Sterimol/B2: 3.61646	Sterimol/B3: 3.97049
Sterimol/B4: 4.55304	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 390.838	Positive charged surface: 212.876	Negative charged surface: 177.962	Volume: 188.625
Hydrophobic surface: 266.19	Hydrophilic surface: 124.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.