MMsINC Database Search


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MMsINC code: MMs02874407

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C13H12N2O2/c1-15-7-10(8-4-2-3-5-11(8)15)9-6-12(16)14-13(9)17/h2-5,7,9H,6H2,1H3,(H,14,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3014 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.06902	SlogP: 1.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0996535	Sterimol/B1: 2.13932	Sterimol/B2: 3.2333	Sterimol/B3: 4.1863
Sterimol/B4: 7.60671	Sterimol/L: 12.7498

Surface and Volume Properties
Accessible surface: 431.281	Positive charged surface: 254.982	Negative charged surface: 171.274	Volume: 215.25
Hydrophobic surface: 296.864	Hydrophilic surface: 134.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.