MMsINC Database Search


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MMsINC code: MMs01605568

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1ccccc1NC(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-22-18-13-15(21(26)23-17-9-5-6-10-20(17)25)11-12-19(18)24(14)16-7-3-2-4-8-16/h2-13,25H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.779 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.12278	SlogP: 4.29182	Reactive groups: 0

Topological Properties
Globularity: 0.0341563	Sterimol/B1: 2.48983	Sterimol/B2: 3.15241	Sterimol/B3: 3.97619
Sterimol/B4: 7.14562	Sterimol/L: 18.3226

Surface and Volume Properties
Accessible surface: 604.192	Positive charged surface: 341.908	Negative charged surface: 262.284	Volume: 330.125
Hydrophobic surface: 498.99	Hydrophilic surface: 105.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.