MMsINC Database Search


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MMsINC code: MMs03431879

Type: Neutral
Formula: C₁₈H₁₇N₇

SMILES:

n1c(N)c2c(nc1N)ncc(CNc1cc3c(nc1)cccc3)c2C

InChI:

InChI=1/C18H17N7/c1-10-12(8-23-17-15(10)16(19)24-18(20)25-17)7-21-13-6-11-4-2-3-5-14(11)22-9-13/h2-6,8-9,21H,7H2,1H3,(H4,19,20,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0812 kcal/mol

Physical Properties
Molecular Weight: 331.383 g/mol	logS: -5.09492	SlogP: 2.92432	Reactive groups: 0

Topological Properties
Globularity: 0.0647878	Sterimol/B1: 2.54146	Sterimol/B2: 3.28099	Sterimol/B3: 5.14974
Sterimol/B4: 5.7135	Sterimol/L: 18.9799

Surface and Volume Properties
Accessible surface: 568.914	Positive charged surface: 378.679	Negative charged surface: 179.339	Volume: 309.375
Hydrophobic surface: 336.947	Hydrophilic surface: 231.967

Pharmacophoric Properties
Hydrogen bond donors: 3	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.