MMsINC Database Search


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MMsINC code: MMs02793412

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

Oc1cc(NC=2NC(=O)C=CN=2)ccc1C

InChI:

InChI=1/C11H11N3O2/c1-7-2-3-8(6-9(7)15)13-11-12-5-4-10(16)14-11/h2-6,15H,1H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4481 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.1302	SlogP: 1.11202	Reactive groups: 0

Topological Properties
Globularity: 0.0376226	Sterimol/B1: 2.50394	Sterimol/B2: 3.08978	Sterimol/B3: 3.46555
Sterimol/B4: 4.79345	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 420.793	Positive charged surface: 272.668	Negative charged surface: 148.125	Volume: 199.875
Hydrophobic surface: 264.91	Hydrophilic surface: 155.883

Pharmacophoric Properties
Hydrogen bond donors: 3	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.