MMsINC Database Search


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MMsINC code: MMs03800718

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(N(Cc1ccccc1)Cc1[nH]cnc1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C19H17N5O/c25-19(18-16-8-4-5-9-17(16)22-23-18)24(12-15-10-20-13-21-15)11-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.953 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -4.1536	SlogP: 3.6614	Reactive groups: 0

Topological Properties
Globularity: 0.099211	Sterimol/B1: 2.57993	Sterimol/B2: 2.89756	Sterimol/B3: 4.45896
Sterimol/B4: 9.84624	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 557.776	Positive charged surface: 350.814	Negative charged surface: 201.912	Volume: 317.375
Hydrophobic surface: 452.192	Hydrophilic surface: 105.584

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.