MMsINC Database Search


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MMsINC code: MMs01229942

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O1CCCCC1n1c2ncnc(NCc3ccccc3)c2nc1

InChI:

InChI=1/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0665 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.01909	SlogP: 3.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0500898	Sterimol/B1: 2.56202	Sterimol/B2: 3.59144	Sterimol/B3: 3.85093
Sterimol/B4: 6.6478	Sterimol/L: 18.3055

Surface and Volume Properties
Accessible surface: 575.871	Positive charged surface: 428.266	Negative charged surface: 147.605	Volume: 301.125
Hydrophobic surface: 470.938	Hydrophilic surface: 104.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.