MMsINC Database Search


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MMsINC code: MMs01293198

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

Oc1ccccc1\C=N\c1cc2nc(n(c2cc1)C)CO

InChI:

InChI=1/C16H15N3O2/c1-19-14-7-6-12(8-13(14)18-16(19)10-20)17-9-11-4-2-3-5-15(11)21/h2-9,20-21H,10H2,1H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4773 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.86422	SlogP: 3.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0272478	Sterimol/B1: 2.42244	Sterimol/B2: 2.49255	Sterimol/B3: 3.81512
Sterimol/B4: 5.43362	Sterimol/L: 17.3134

Surface and Volume Properties
Accessible surface: 532.028	Positive charged surface: 352.298	Negative charged surface: 179.731	Volume: 272.875
Hydrophobic surface: 391.781	Hydrophilic surface: 140.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.