MMsINC Database Search


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MMsINC code: MMs02093934

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C(NC)c1cnc(nc1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C17H14N4O/c1-18-17(22)14-11-20-16(13-7-9-19-10-8-13)21-15(14)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4584 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.25657	SlogP: 2.5652	Reactive groups: 0

Topological Properties
Globularity: 0.0390691	Sterimol/B1: 2.56497	Sterimol/B2: 2.89839	Sterimol/B3: 3.37487
Sterimol/B4: 8.77101	Sterimol/L: 13.8929

Surface and Volume Properties
Accessible surface: 529.096	Positive charged surface: 381.728	Negative charged surface: 140.031	Volume: 280
Hydrophobic surface: 458.093	Hydrophilic surface: 71.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.