MMsINC Database Search


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MMsINC code: MMs02308034

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)n1ccnc1

InChI:

InChI=1/C11H11N3O2/c1-16-10-5-3-2-4-9(10)13-11(15)14-7-6-12-8-14/h2-8H,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4293 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -1.98588	SlogP: 1.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0180959	Sterimol/B1: 2.3906	Sterimol/B2: 2.55193	Sterimol/B3: 2.76535
Sterimol/B4: 7.39373	Sterimol/L: 13.2166

Surface and Volume Properties
Accessible surface: 422.479	Positive charged surface: 293.612	Negative charged surface: 128.867	Volume: 203.625
Hydrophobic surface: 339.462	Hydrophilic surface: 83.017

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.