MMsINC Database Search


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MMsINC code: MMs01604398

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccccc1)C

InChI:

InChI=1/C17H15N3O2/c1-20(17(22)12-7-3-2-4-8-12)11-15-18-14-10-6-5-9-13(14)16(21)19-15/h2-10H,11H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2519 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.02593	SlogP: 2.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0797031	Sterimol/B1: 2.14446	Sterimol/B2: 3.28425	Sterimol/B3: 5.24387
Sterimol/B4: 6.5079	Sterimol/L: 14.8448

Surface and Volume Properties
Accessible surface: 519.292	Positive charged surface: 315.893	Negative charged surface: 203.4	Volume: 279.625
Hydrophobic surface: 408.373	Hydrophilic surface: 110.919

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.