MMsINC Database Search


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MMsINC code: MMs00855245

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCC1)-c1ccccc1

InChI:

InChI=1/C17H19N5/c1-3-7-13(8-4-1)21-16-15-11-20-22(17(15)19-12-18-16)14-9-5-2-6-10-14/h2,5-6,9-13H,1,3-4,7-8H2,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9667 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.63169	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.0308637	Sterimol/B1: 3.18994	Sterimol/B2: 3.32101	Sterimol/B3: 3.85791
Sterimol/B4: 4.59988	Sterimol/L: 17.7653

Surface and Volume Properties
Accessible surface: 553.109	Positive charged surface: 390.779	Negative charged surface: 156.307	Volume: 292.875
Hydrophobic surface: 484.166	Hydrophilic surface: 68.943

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.