MMsINC Database Search


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MMsINC code: MMs00802903

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

o1nc(nc1CNC(=O)Nc1ccccc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7808 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -5.15541	SlogP: 3.63312	Reactive groups: 0

Topological Properties
Globularity: 0.0507158	Sterimol/B1: 2.0586	Sterimol/B2: 3.94435	Sterimol/B3: 4.29603
Sterimol/B4: 6.65735	Sterimol/L: 19.08

Surface and Volume Properties
Accessible surface: 580.482	Positive charged surface: 330.915	Negative charged surface: 249.567	Volume: 291.375
Hydrophobic surface: 466.464	Hydrophilic surface: 114.018

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.