MMsINC Database Search


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MMsINC code: MMs03099992

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)C(N)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H12N2O2/c1-13-6-8(10(12)11(14)15)7-4-2-3-5-9(7)13/h2-6,10H,12H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9535 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.22955	SlogP: 1.7174	Reactive groups: 0

Topological Properties
Globularity: 0.100045	Sterimol/B1: 2.23809	Sterimol/B2: 2.95817	Sterimol/B3: 3.30922
Sterimol/B4: 7.77191	Sterimol/L: 10.6161

Surface and Volume Properties
Accessible surface: 403.75	Positive charged surface: 256.806	Negative charged surface: 142.193	Volume: 196.125
Hydrophobic surface: 253.101	Hydrophilic surface: 150.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03099993
PUBCHEM-ZINC04204120