MMsINC Database Search


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MMsINC code: MMs01058402

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1Nc1cc(ccc1C)C

InChI:

InChI=1/C17H19N5/c1-11-6-7-12(2)13(9-11)20-16-15-17(19-10-18-16)22-8-4-3-5-14(22)21-15/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1395 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.35115	SlogP: 3.78941	Reactive groups: 0

Topological Properties
Globularity: 0.0297313	Sterimol/B1: 2.53213	Sterimol/B2: 2.5617	Sterimol/B3: 3.48333
Sterimol/B4: 7.35901	Sterimol/L: 15.8894

Surface and Volume Properties
Accessible surface: 545.591	Positive charged surface: 406.068	Negative charged surface: 139.523	Volume: 293.125
Hydrophobic surface: 465.181	Hydrophilic surface: 80.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.