MMsINC Database Search


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MMsINC code: MMs00566298

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

OC(Cn1ccnc1)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C16H15N3O/c20-16(12-19-10-9-18-13-19,14-5-2-1-3-6-14)15-7-4-8-17-11-15/h1-11,13,20H,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4762 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -1.95823	SlogP: 2.7921	Reactive groups: 0

Topological Properties
Globularity: 0.238035	Sterimol/B1: 3.36591	Sterimol/B2: 4.16531	Sterimol/B3: 4.18134
Sterimol/B4: 5.68674	Sterimol/L: 13.3516

Surface and Volume Properties
Accessible surface: 466.917	Positive charged surface: 311.039	Negative charged surface: 155.878	Volume: 259.375
Hydrophobic surface: 400.066	Hydrophilic surface: 66.851

Pharmacophoric Properties
Hydrogen bond donors: 1	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.