MMsINC Database Search


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MMsINC code: MMs01732686

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O(C)c1ncnc(c1)-c1ccccc1O

InChI:

InChI=1/C11H10N2O2/c1-15-11-6-9(12-7-13-11)8-4-2-3-5-10(8)14/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6712 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.68261	SlogP: 1.8578	Reactive groups: 0

Topological Properties
Globularity: 0.00889924	Sterimol/B1: 2.35003	Sterimol/B2: 2.39759	Sterimol/B3: 3.51335
Sterimol/B4: 5.17424	Sterimol/L: 13.4802

Surface and Volume Properties
Accessible surface: 407.082	Positive charged surface: 282.528	Negative charged surface: 118.339	Volume: 190.125
Hydrophobic surface: 299.239	Hydrophilic surface: 107.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.