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MMsINC code: MMs03343678

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

o1c2ncnc(N3CCN(CC3)C)c2cc1-c1ccccc1

InChI:

InChI=1/C17H18N4O/c1-20-7-9-21(10-8-20)16-14-11-15(13-5-3-2-4-6-13)22-17(14)19-12-18-16/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.407 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -5.17815	SlogP: 2.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0241252	Sterimol/B1: 2.60239	Sterimol/B2: 2.96655	Sterimol/B3: 3.30649
Sterimol/B4: 8.62099	Sterimol/L: 16.0593

Surface and Volume Properties
Accessible surface: 535.994	Positive charged surface: 401.371	Negative charged surface: 129.77	Volume: 287.75
Hydrophobic surface: 437.523	Hydrophilic surface: 98.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03343679
PUBCHEM-ZINC05675061