MMsINC Database Search


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MMsINC code: MMs00571877

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8955 kcal/mol

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

Topological Properties
Globularity: 0.22148	Sterimol/B1: 3.02695	Sterimol/B2: 4.80454	Sterimol/B3: 5.08866
Sterimol/B4: 8.18953	Sterimol/L: 12.7753

Surface and Volume Properties
Accessible surface: 579.291	Positive charged surface: 382.383	Negative charged surface: 196.908	Volume: 315
Hydrophobic surface: 413.267	Hydrophilic surface: 166.024

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.