MMsINC Database Search


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MMsINC code: MMs02639363

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

o1nc(nc1C(CC)c1ccccc1)-c1ccncc1

InChI:

InChI=1/C16H15N3O/c1-2-14(12-6-4-3-5-7-12)16-18-15(19-20-16)13-8-10-17-11-9-13/h3-11,14H,2H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0884 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.44551	SlogP: 3.6735	Reactive groups: 0

Topological Properties
Globularity: 0.123785	Sterimol/B1: 2.21255	Sterimol/B2: 3.10066	Sterimol/B3: 4.25532
Sterimol/B4: 7.25058	Sterimol/L: 14.2365

Surface and Volume Properties
Accessible surface: 511.908	Positive charged surface: 327.102	Negative charged surface: 184.807	Volume: 262.5
Hydrophobic surface: 426.765	Hydrophilic surface: 85.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.