MMsINC Database Search


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MMsINC code: MMs00098680

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/N)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H16N4O2/c1-11-5-4-6-12(9-11)19-15(22)10-21-14-8-3-2-7-13(14)16(20-18)17(21)23/h2-9H,10,18H2,1H3,(H,19,22)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.633 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.58577	SlogP: 1.64312	Reactive groups: 0

Topological Properties
Globularity: 0.0810008	Sterimol/B1: 3.57801	Sterimol/B2: 4.04149	Sterimol/B3: 4.6953
Sterimol/B4: 6.1446	Sterimol/L: 15.4873

Surface and Volume Properties
Accessible surface: 552.01	Positive charged surface: 330.131	Negative charged surface: 221.879	Volume: 289.5
Hydrophobic surface: 392.134	Hydrophilic surface: 159.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.