MMsINC Database Search


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MMsINC code: MMs03106820

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1nc(NCc2cccnc2)ccn1

InChI:

InChI=1/C17H16N4O/c1-22-15-7-3-2-6-14(15)17-19-10-8-16(21-17)20-12-13-5-4-9-18-11-13/h2-11H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5964 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.64126	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0304639	Sterimol/B1: 3.41405	Sterimol/B2: 3.42783	Sterimol/B3: 3.82307
Sterimol/B4: 7.03962	Sterimol/L: 16.7565

Surface and Volume Properties
Accessible surface: 557.374	Positive charged surface: 408.97	Negative charged surface: 142.426	Volume: 288.5
Hydrophobic surface: 491.3	Hydrophilic surface: 66.074

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.