MMsINC Database Search


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MMsINC code: MMs00353274

Type: Neutral
Formula: C₁₇H₁₄N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C(\C)/c1ccccc1)cccc2

InChI:

InChI=1/C17H14N6/c1-11(12-7-3-2-4-8-12)20-22-17-19-16-15(21-23-17)13-9-5-6-10-14(13)18-16/h2-10H,1H3,(H2,18,19,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.696 kcal/mol

Physical Properties
Molecular Weight: 302.341 g/mol	logS: -5.68037	SlogP: 3.3422	Reactive groups: 0

Topological Properties
Globularity: 0.00183307	Sterimol/B1: 1.97118	Sterimol/B2: 2.10336	Sterimol/B3: 2.51207
Sterimol/B4: 7.18902	Sterimol/L: 18.8197

Surface and Volume Properties
Accessible surface: 556.814	Positive charged surface: 302.884	Negative charged surface: 247.522	Volume: 288.25
Hydrophobic surface: 434.926	Hydrophilic surface: 121.888

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.