MMsINC Database Search


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MMsINC code: MMs00078661

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccc(Nc2ncnc3c2cc(cc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4553 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.5903	SlogP: 3.69042	Reactive groups: 0

Topological Properties
Globularity: 0.0226442	Sterimol/B1: 2.34326	Sterimol/B2: 2.55853	Sterimol/B3: 3.24524
Sterimol/B4: 6.95208	Sterimol/L: 16.2378

Surface and Volume Properties
Accessible surface: 500.409	Positive charged surface: 333.5	Negative charged surface: 161.793	Volume: 261.25
Hydrophobic surface: 418.329	Hydrophilic surface: 82.08

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.