MMsINC Database Search


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MMsINC code: MMs01089419

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c(n(c1)C)cccc2)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C20H17N5O/c1-25-13-15(16-9-5-6-10-19(16)25)12-21-24-20(26)18-11-17(22-23-18)14-7-3-2-4-8-14/h2-13H,1H3,(H,22,23)(H,24,26)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8303 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.7062	SlogP: 3.6915	Reactive groups: 0

Topological Properties
Globularity: 0.00118305	Sterimol/B1: 2.10429	Sterimol/B2: 2.51293	Sterimol/B3: 2.80216
Sterimol/B4: 6.79864	Sterimol/L: 20.6757

Surface and Volume Properties
Accessible surface: 625.922	Positive charged surface: 360.129	Negative charged surface: 259.954	Volume: 334.625
Hydrophobic surface: 469.807	Hydrophilic surface: 156.115

Pharmacophoric Properties
Hydrogen bond donors: 3	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.