MMsINC Database Search


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MMsINC code: MMs03109698

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1c(nccc1NCc1ncc(nc1)C)-c1ccccc1C

InChI:

InChI=1/C17H17N5/c1-12-5-3-4-6-15(12)17-18-8-7-16(22-17)21-11-14-10-19-13(2)9-20-14/h3-10H,11H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7692 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.27297	SlogP: 3.42894	Reactive groups: 0

Topological Properties
Globularity: 0.0526581	Sterimol/B1: 2.15369	Sterimol/B2: 2.7626	Sterimol/B3: 4.64068
Sterimol/B4: 7.22254	Sterimol/L: 17.5329

Surface and Volume Properties
Accessible surface: 562.069	Positive charged surface: 384.128	Negative charged surface: 172.822	Volume: 291.625
Hydrophobic surface: 491.157	Hydrophilic surface: 70.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.