MMsINC Database Search


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MMsINC code: MMs00130521

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC)c1ccccc1C

InChI:

InChI=1/C17H17N5O/c1-3-22-20-16(19-21-22)14-10-6-7-11-15(14)18-17(23)13-9-5-4-8-12(13)2/h4-11H,3H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1694 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.68625	SlogP: 3.18712	Reactive groups: 0

Topological Properties
Globularity: 0.0493399	Sterimol/B1: 2.08027	Sterimol/B2: 3.00143	Sterimol/B3: 4.08811
Sterimol/B4: 8.96161	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 556.629	Positive charged surface: 333.352	Negative charged surface: 223.277	Volume: 297.625
Hydrophobic surface: 466.323	Hydrophilic surface: 90.306

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.