MMsINC Database Search


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MMsINC code: MMs02331148

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(Nc1ncnc2n(cnc12)C1CCCC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6466 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.27048	SlogP: 3.847	Reactive groups: 0

Topological Properties
Globularity: 0.0450799	Sterimol/B1: 3.60455	Sterimol/B2: 3.68952	Sterimol/B3: 3.88717
Sterimol/B4: 4.56346	Sterimol/L: 18.9972

Surface and Volume Properties
Accessible surface: 583.869	Positive charged surface: 404.637	Negative charged surface: 179.232	Volume: 302
Hydrophobic surface: 462.197	Hydrophilic surface: 121.672

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.