MMsINC Database Search


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MMsINC code: MMs02122202

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

OC(Cn1ncnc1)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0379 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.21065	SlogP: 2.7921	Reactive groups: 0

Topological Properties
Globularity: 0.239992	Sterimol/B1: 3.51852	Sterimol/B2: 4.01757	Sterimol/B3: 5.33012
Sterimol/B4: 5.56683	Sterimol/L: 13.2589

Surface and Volume Properties
Accessible surface: 476.427	Positive charged surface: 307.431	Negative charged surface: 168.996	Volume: 259.25
Hydrophobic surface: 397.337	Hydrophilic surface: 79.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.