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MMsINC code: MMs00200443

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C21H19N5O/c1-2-14-7-9-15(10-8-14)19-11-20(25-24-19)21(27)26-23-13-16-12-22-18-6-4-3-5-17(16)18/h3-13,22H,2H2,1H3,(H,24,25)(H,26,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7369 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.80133	SlogP: 3.88427	Reactive groups: 0

Topological Properties
Globularity: 0.00593315	Sterimol/B1: 2.03699	Sterimol/B2: 3.47096	Sterimol/B3: 4.19531
Sterimol/B4: 5.39184	Sterimol/L: 22.1471

Surface and Volume Properties
Accessible surface: 651.598	Positive charged surface: 373.808	Negative charged surface: 273.134	Volume: 349.25
Hydrophobic surface: 442.314	Hydrophilic surface: 209.284

Pharmacophoric Properties
Hydrogen bond donors: 4	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.