MMsINC Database Search


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MMsINC code: MMs01744606

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C(=O)CNc1nc(nc2c1cccc2)-c1ccncc1)CC

InChI:

InChI=1/C17H16N4O2/c1-2-23-15(22)11-19-17-13-5-3-4-6-14(13)20-16(21-17)12-7-9-18-10-8-12/h3-10H,2,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.027 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.40504	SlogP: 2.6668	Reactive groups: 1

Topological Properties
Globularity: 0.00856135	Sterimol/B1: 2.37519	Sterimol/B2: 2.37589	Sterimol/B3: 5.46069
Sterimol/B4: 8.00075	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 568.769	Positive charged surface: 377.02	Negative charged surface: 180.677	Volume: 294.5
Hydrophobic surface: 445.882	Hydrophilic surface: 122.887

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.