MMsINC Database Search


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MMsINC code: MMs02104049

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O=C1NC=CC=C1C(=O)Nc1ccncc1

InChI:

InChI=1/C11H9N3O2/c15-10-9(2-1-5-13-10)11(16)14-8-3-6-12-7-4-8/h1-7H,(H,13,15)(H,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9312 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -1.43822	SlogP: 0.59	Reactive groups: 0

Topological Properties
Globularity: 0.0142658	Sterimol/B1: 2.21625	Sterimol/B2: 2.70486	Sterimol/B3: 2.75934
Sterimol/B4: 4.71494	Sterimol/L: 13.4806

Surface and Volume Properties
Accessible surface: 405.784	Positive charged surface: 256.048	Negative charged surface: 149.736	Volume: 193.25
Hydrophobic surface: 287.354	Hydrophilic surface: 118.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.