MMsINC Database Search


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MMsINC code: MMs02203422

Type: Neutral
Formula: C₁₉H₁₉N₇

SMILES:

n1c2n(c3c(c2nnc1N\N=C\c1ccc(N(C)C)cc1)cccc3)C

InChI:

InChI=1/C19H19N7/c1-25(2)14-10-8-13(9-11-14)12-20-23-19-21-18-17(22-24-19)15-6-4-5-7-16(15)26(18)3/h4-12H,1-3H3,(H,21,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.844 kcal/mol

Physical Properties
Molecular Weight: 345.41 g/mol	logS: -5.19563	SlogP: 3.3877	Reactive groups: 0

Topological Properties
Globularity: 0.00328041	Sterimol/B1: 2.14976	Sterimol/B2: 2.51264	Sterimol/B3: 2.5136
Sterimol/B4: 7.58484	Sterimol/L: 20.941

Surface and Volume Properties
Accessible surface: 635.194	Positive charged surface: 440.661	Negative charged surface: 188.973	Volume: 339.75
Hydrophobic surface: 519.894	Hydrophilic surface: 115.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.