MMsINC Database Search


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MMsINC code: MMs02610569

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2cccnc2)C)cc1

InChI:

InChI=1/C17H16N4O/c1-12-19-16(13-4-3-9-18-11-13)10-17(20-12)21-14-5-7-15(22-2)8-6-14/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6086 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.39903	SlogP: 3.59922	Reactive groups: 0

Topological Properties
Globularity: 0.0171404	Sterimol/B1: 1.969	Sterimol/B2: 2.36408	Sterimol/B3: 3.45485
Sterimol/B4: 7.16854	Sterimol/L: 18.5554

Surface and Volume Properties
Accessible surface: 547.669	Positive charged surface: 382.997	Negative charged surface: 160.014	Volume: 287.125
Hydrophobic surface: 472.087	Hydrophilic surface: 75.582

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.