MMsINC Database Search


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MMsINC code: MMs01886580

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)Cc1n(ccc1)C)/C

InChI:

InChI=1/C15H17N3O2/c1-11(13-7-3-4-8-14(13)19)16-17-15(20)10-12-6-5-9-18(12)2/h3-9,19H,10H2,1-2H3,(H,17,20)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1922 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.03398	SlogP: 2.17277	Reactive groups: 0

Topological Properties
Globularity: 0.0667113	Sterimol/B1: 1.969	Sterimol/B2: 3.96057	Sterimol/B3: 4.09337
Sterimol/B4: 6.98194	Sterimol/L: 16.0151

Surface and Volume Properties
Accessible surface: 525.678	Positive charged surface: 340.092	Negative charged surface: 185.586	Volume: 268
Hydrophobic surface: 420.53	Hydrophilic surface: 105.148

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.