MMsINC Database Search


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MMsINC code: MMs02378736

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC1Cc1ccc(cc1)C

InChI:

InChI=1/C11H12N2O2/c1-7-2-4-8(5-3-7)6-9-10(14)13-11(15)12-9/h2-5,9H,6H2,1H3,(H2,12,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0561 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.44377	SlogP: 0.74549	Reactive groups: 0

Topological Properties
Globularity: 0.0599427	Sterimol/B1: 2.42727	Sterimol/B2: 3.49342	Sterimol/B3: 3.83047
Sterimol/B4: 4.32643	Sterimol/L: 12.8983

Surface and Volume Properties
Accessible surface: 409.389	Positive charged surface: 235.775	Negative charged surface: 173.614	Volume: 195
Hydrophobic surface: 254.079	Hydrophilic surface: 155.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.