MMsINC Database Search


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MMsINC code: MMs03453791

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1c(N)c2CC(CCc2nc1N)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C17H19N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h1-4,7-8,11H,5-6,9-10H2,(H4,18,19,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0516 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.27067	SlogP: 2.66714	Reactive groups: 0

Topological Properties
Globularity: 0.104571	Sterimol/B1: 2.64311	Sterimol/B2: 3.14747	Sterimol/B3: 4.11465
Sterimol/B4: 7.12864	Sterimol/L: 14.3064

Surface and Volume Properties
Accessible surface: 521.388	Positive charged surface: 351.971	Negative charged surface: 164.148	Volume: 287.625
Hydrophobic surface: 342.452	Hydrophilic surface: 178.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.