MMsINC Database Search


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MMsINC code: MMs02700987

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

o1cccc1CNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C17H16N4O2/c1-2-22-11-5-6-14-13(8-11)15-16(21-14)17(20-10-19-15)18-9-12-4-3-7-23-12/h3-8,10,21H,2,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0438 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.3979	SlogP: 3.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0176345	Sterimol/B1: 3.06044	Sterimol/B2: 3.43994	Sterimol/B3: 3.85511
Sterimol/B4: 6.16588	Sterimol/L: 18.7534

Surface and Volume Properties
Accessible surface: 577.138	Positive charged surface: 361.76	Negative charged surface: 209.842	Volume: 291.625
Hydrophobic surface: 425.22	Hydrophilic surface: 151.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.