MMsINC Database Search


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MMsINC code: MMs00571878

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C1N(c2c(cccc2)C12N=C(NC(=N2)N)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H18N6O/c1-11-7-9-12(10-8-11)20-17-21-16(19)22-18(23-17)13-5-3-4-6-14(13)24(2)15(18)25/h3-10H,1-2H3,(H4,19,20,21,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7959 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -4.64381	SlogP: 1.82172	Reactive groups: 0

Topological Properties
Globularity: 0.243067	Sterimol/B1: 3.15215	Sterimol/B2: 4.58595	Sterimol/B3: 5.48803
Sterimol/B4: 8.27917	Sterimol/L: 12.6043

Surface and Volume Properties
Accessible surface: 578.892	Positive charged surface: 384.581	Negative charged surface: 194.311	Volume: 317
Hydrophobic surface: 419.838	Hydrophilic surface: 159.054

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.