MMsINC Database Search


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MMsINC code: MMs02289667

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

O=C/1NC=2N(\C\1=C\c1ccccc1)C(=O)c1c(N=2)cccc1

InChI:

InChI=1/C17H11N3O2/c21-15-14(10-11-6-2-1-3-7-11)20-16(22)12-8-4-5-9-13(12)18-17(20)19-15/h1-10H,(H,18,19,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0722 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -4.8021	SlogP: 2.3008	Reactive groups: 0

Topological Properties
Globularity: 0.0197595	Sterimol/B1: 2.72721	Sterimol/B2: 2.8962	Sterimol/B3: 3.98536
Sterimol/B4: 4.66833	Sterimol/L: 16.4887

Surface and Volume Properties
Accessible surface: 490.789	Positive charged surface: 272.667	Negative charged surface: 218.122	Volume: 261.625
Hydrophobic surface: 368.989	Hydrophilic surface: 121.8

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.