MMsINC Database Search


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MMsINC code: MMs03431892

Type: Neutral
Formula: C₁₈H₁₇N₇

SMILES:

n1c(N)c2c(nc1N)ncc(CNc1cc3c(nccc3)cc1)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2717 kcal/mol

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

Topological Properties
Globularity: 0.0703355	Sterimol/B1: 2.52178	Sterimol/B2: 3.34743	Sterimol/B3: 5.08888
Sterimol/B4: 5.42034	Sterimol/L: 18.9222

Surface and Volume Properties
Accessible surface: 570.788	Positive charged surface: 385.362	Negative charged surface: 174.53	Volume: 310.625
Hydrophobic surface: 337.749	Hydrophilic surface: 233.039

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.