MMsINC Database Search


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MMsINC code: MMs00600300

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C21H15N3O2/c25-19(12-11-15-6-2-1-3-7-15)23-17-9-4-8-16(14-17)21-24-20-18(26-21)10-5-13-22-20/h1-14H,(H,23,25)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0772 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -7.62784	SlogP: 4.5417	Reactive groups: 0

Topological Properties
Globularity: 0.0106749	Sterimol/B1: 2.56067	Sterimol/B2: 3.03916	Sterimol/B3: 4.58677
Sterimol/B4: 7.70949	Sterimol/L: 19.5396

Surface and Volume Properties
Accessible surface: 620.939	Positive charged surface: 353.162	Negative charged surface: 267.777	Volume: 325.875
Hydrophobic surface: 511.631	Hydrophilic surface: 109.308

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.