MMsINC Database Search


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MMsINC code: MMs02300024

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O=C(NN)c1cc(C(=O)N\N=C\c2c3c([nH]c2)cccc3)c(nc1C)C

InChI:

InChI=1/C18H18N6O2/c1-10-14(17(25)23-19)7-15(11(2)22-10)18(26)24-21-9-12-8-20-16-6-4-3-5-13(12)16/h3-9,20H,19H2,1-2H3,(H,23,25)(H,24,26)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.167 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -3.42874	SlogP: 1.54714	Reactive groups: 0

Topological Properties
Globularity: 0.00518301	Sterimol/B1: 2.50938	Sterimol/B2: 2.54777	Sterimol/B3: 4.50376
Sterimol/B4: 7.06814	Sterimol/L: 17.6053

Surface and Volume Properties
Accessible surface: 614.44	Positive charged surface: 377.753	Negative charged surface: 231.753	Volume: 326.375
Hydrophobic surface: 376.116	Hydrophilic surface: 238.324

Pharmacophoric Properties
Hydrogen bond donors: 4	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.