MMsINC Database Search


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MMsINC code: MMs00433563

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

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

InChI:

InChI=1/C18H16N6/c1-2-12-7-9-13(10-8-12)11-19-23-18-21-17-16(22-24-18)14-5-3-4-6-15(14)20-17/h3-11H,2H2,1H3,(H2,20,21,23,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0427 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -6.36335	SlogP: 3.51447	Reactive groups: 0

Topological Properties
Globularity: 0.00773507	Sterimol/B1: 2.07098	Sterimol/B2: 3.06052	Sterimol/B3: 3.47072
Sterimol/B4: 5.80089	Sterimol/L: 20.3959

Surface and Volume Properties
Accessible surface: 598.543	Positive charged surface: 358.163	Negative charged surface: 234.686	Volume: 305
Hydrophobic surface: 429.087	Hydrophilic surface: 169.456

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.