MMsINC Database Search


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MMsINC code: MMs00334708

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O(C)c1cc(N)ccc1-n1cccc1

InChI:

InChI=1/C11H12N2O/c1-14-11-8-9(12)4-5-10(11)13-6-2-3-7-13/h2-8H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7235 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.31723	SlogP: 2.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0575517	Sterimol/B1: 2.40996	Sterimol/B2: 2.57869	Sterimol/B3: 3.34232
Sterimol/B4: 7.33042	Sterimol/L: 12.0084

Surface and Volume Properties
Accessible surface: 402.394	Positive charged surface: 267.47	Negative charged surface: 134.924	Volume: 191.625
Hydrophobic surface: 310.452	Hydrophilic surface: 91.942

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

MMs00334709
ASINEX-ZINC04414292