MMsINC Database Search


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MMsINC code: MMs03081589

Type: Neutral
Formula: C₁₆H₁₁N₃O₂

SMILES:

Oc1[nH]c2c(cccc2)c1-c1[nH]c2c(cccc2)c1N=O

InChI:

InChI=1/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8821 kcal/mol

Physical Properties
Molecular Weight: 277.283 g/mol	logS: -4.76611	SlogP: 4.4197	Reactive groups: 0

Topological Properties
Globularity: 0.12565	Sterimol/B1: 2.55987	Sterimol/B2: 3.92802	Sterimol/B3: 5.23737
Sterimol/B4: 7.18438	Sterimol/L: 14.3722

Surface and Volume Properties
Accessible surface: 494.327	Positive charged surface: 237.06	Negative charged surface: 247.704	Volume: 252.875
Hydrophobic surface: 396.853	Hydrophilic surface: 97.474

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.