MMsINC Database Search


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MMsINC code: MMs03930188

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(CC)c1C

InChI:

InChI=1/C17H19N5O/c1-4-14-10(2)16(21-20-14)17(23)22-18-9-13-11(3)19-15-8-6-5-7-12(13)15/h5-9,19H,4H2,1-3H3,(H,20,21)(H,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1519 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.40603	SlogP: 2.83411	Reactive groups: 0

Topological Properties
Globularity: 0.0126837	Sterimol/B1: 2.04342	Sterimol/B2: 3.75989	Sterimol/B3: 4.02443
Sterimol/B4: 5.5309	Sterimol/L: 19.4447

Surface and Volume Properties
Accessible surface: 588.333	Positive charged surface: 367.893	Negative charged surface: 214.095	Volume: 303.5
Hydrophobic surface: 414.854	Hydrophilic surface: 173.479

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.