MMsINC Database Search


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MMsINC code: MMs03428306

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C(/C)\c1ccc(-n2ccnc2)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H17N5O/c1-14(15-6-8-16(9-7-15)25-11-10-21-13-25)23-24-20(26)18-12-22-19-5-3-2-4-17(18)19/h2-13,22H,1H3,(H,24,26)/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.81 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.4563	SlogP: 3.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0247508	Sterimol/B1: 2.19159	Sterimol/B2: 2.81701	Sterimol/B3: 2.87089
Sterimol/B4: 9.7887	Sterimol/L: 17.4668

Surface and Volume Properties
Accessible surface: 605.561	Positive charged surface: 342.983	Negative charged surface: 256.744	Volume: 331
Hydrophobic surface: 464.829	Hydrophilic surface: 140.732

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.