MMsINC Database Search


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MMsINC code: MMs01626117

Type: Neutral
Formula: C₁₈H₁₇N₇O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/Nc1nnc(n1N)C)Cc1ccccc1

InChI:

InChI=1/C18H17N7O/c1-12-20-22-18(25(12)19)23-21-16-14-9-5-6-10-15(14)24(17(16)26)11-13-7-3-2-4-8-13/h2-10H,11,19H2,1H3,(H,22,23)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.339 kcal/mol

Physical Properties
Molecular Weight: 347.382 g/mol	logS: -4.49101	SlogP: 1.92972	Reactive groups: 0

Topological Properties
Globularity: 0.066149	Sterimol/B1: 3.7139	Sterimol/B2: 3.96122	Sterimol/B3: 4.31042
Sterimol/B4: 6.98216	Sterimol/L: 17.0415

Surface and Volume Properties
Accessible surface: 596.496	Positive charged surface: 331.381	Negative charged surface: 265.115	Volume: 326.125
Hydrophobic surface: 414.358	Hydrophilic surface: 182.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.