MMsINC Database Search


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MMsINC code: MMs00084471

Type: Tautomer
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)-c1ccccc1)C)C

InChI:

InChI=1/C16H15N3O/c1-11-17-15-10-13(18-12(2)20)8-9-16(15)19(11)14-6-4-3-5-7-14/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2501 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.72419	SlogP: 3.29232	Reactive groups: 0

Topological Properties
Globularity: 0.0466671	Sterimol/B1: 2.34134	Sterimol/B2: 2.75189	Sterimol/B3: 3.8412
Sterimol/B4: 7.13161	Sterimol/L: 15.2202

Surface and Volume Properties
Accessible surface: 509.164	Positive charged surface: 295.283	Negative charged surface: 213.881	Volume: 261.625
Hydrophobic surface: 431.856	Hydrophilic surface: 77.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00084470
ASINEX-ZINC00174880