MMsINC Database Search


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MMsINC code: MMs00524677

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O1c2cc(ccc2OC1)CN1CNc2n(c3c(n2)cccc3)C1

InChI:

InChI=1/C17H16N4O2/c1-2-4-14-13(3-1)19-17-18-9-20(10-21(14)17)8-12-5-6-15-16(7-12)23-11-22-15/h1-7H,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2285 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.27752	SlogP: 3.1405	Reactive groups: 0

Topological Properties
Globularity: 0.0769856	Sterimol/B1: 3.09246	Sterimol/B2: 3.33221	Sterimol/B3: 4.34137
Sterimol/B4: 4.72332	Sterimol/L: 17.2131

Surface and Volume Properties
Accessible surface: 537.203	Positive charged surface: 356.145	Negative charged surface: 181.058	Volume: 284.25
Hydrophobic surface: 392.652	Hydrophilic surface: 144.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.