MMsINC Database Search


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MMsINC code: MMs03431897

Type: Neutral
Formula: C₁₈H₁₇N₇

SMILES:

n1c(N)c2c(nc1N)ncc(CNc1c3c(ccc1)cncc3)c2C

InChI:

InChI=1/C18H17N7/c1-10-12(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-4-2-3-11-7-21-6-5-13(11)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)=81.9846 kcal/mol

Physical Properties
Molecular Weight: 331.383 g/mol	logS: -5.12612	SlogP: 2.92432	Reactive groups: 0

Topological Properties
Globularity: 0.102154	Sterimol/B1: 2.44423	Sterimol/B2: 4.07375	Sterimol/B3: 5.5998
Sterimol/B4: 5.78399	Sterimol/L: 17.0952

Surface and Volume Properties
Accessible surface: 563.14	Positive charged surface: 388.697	Negative charged surface: 158.903	Volume: 309.125
Hydrophobic surface: 343.654	Hydrophilic surface: 219.486

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.