MMsINC Database Search


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MMsINC code: MMs00355975

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C19H18N6/c1-12(2)14-9-7-13(8-10-14)11-20-24-19-22-18-17(23-25-19)15-5-3-4-6-16(15)21-18/h3-12H,1-2H3,(H2,21,22,24,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8019 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -6.87857	SlogP: 4.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0139706	Sterimol/B1: 2.37406	Sterimol/B2: 3.23939	Sterimol/B3: 4.87389
Sterimol/B4: 6.15364	Sterimol/L: 20.049

Surface and Volume Properties
Accessible surface: 613.528	Positive charged surface: 373.377	Negative charged surface: 233.964	Volume: 324.375
Hydrophobic surface: 429.328	Hydrophilic surface: 184.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.