MMsINC Database Search


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MMsINC code: MMs01582584

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)c1n2c(nc1C)C=CC=C2)/C

InChI:

InChI=1/C17H16N4O2/c1-11(13-7-3-4-8-14(13)22)19-20-17(23)16-12(2)18-15-9-5-6-10-21(15)16/h3-10,22H,1-2H3,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6149 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.17951	SlogP: 2.54862	Reactive groups: 0

Topological Properties
Globularity: 0.0906058	Sterimol/B1: 2.18065	Sterimol/B2: 3.31779	Sterimol/B3: 4.60125
Sterimol/B4: 7.89081	Sterimol/L: 16.8258

Surface and Volume Properties
Accessible surface: 563.137	Positive charged surface: 318.99	Negative charged surface: 244.147	Volume: 293.625
Hydrophobic surface: 465.04	Hydrophilic surface: 98.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.