MMsINC Database Search


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MMsINC code: MMs01328607

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

Oc1ccccc1C(NNC(=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/h3-10,19,22H,1H2,2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7228 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -2.89318	SlogP: 2.29992	Reactive groups: 1

Topological Properties
Globularity: 0.0480266	Sterimol/B1: 2.05087	Sterimol/B2: 3.82715	Sterimol/B3: 3.92597
Sterimol/B4: 8.103	Sterimol/L: 16.8927

Surface and Volume Properties
Accessible surface: 574.167	Positive charged surface: 313.35	Negative charged surface: 260.817	Volume: 293.125
Hydrophobic surface: 435.904	Hydrophilic surface: 138.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.