MMsINC Database Search


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MMsINC code: MMs02741412

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O1CCCC1CNc1n2c(nc1-c1cccnc1)C=CC=C2

InChI:

InChI=1/C17H18N4O/c1-2-9-21-15(7-1)20-16(13-5-3-8-18-11-13)17(21)19-12-14-6-4-10-22-14/h1-3,5,7-9,11,14,19H,4,6,10,12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.455 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -2.5555	SlogP: 3.0335	Reactive groups: 0

Topological Properties
Globularity: 0.054143	Sterimol/B1: 2.56237	Sterimol/B2: 3.16542	Sterimol/B3: 3.21581
Sterimol/B4: 10.4299	Sterimol/L: 14.3369

Surface and Volume Properties
Accessible surface: 543.604	Positive charged surface: 374.558	Negative charged surface: 169.046	Volume: 286.625
Hydrophobic surface: 494.155	Hydrophilic surface: 49.449

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.