MMsINC Database Search


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MMsINC code: MMs01065012

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)NC(C)C

InChI:

InChI=1/C15H16N4O2/c1-9(2)17-13(20)8-19-15(21)14-11(7-16-19)10-5-3-4-6-12(10)18-14/h3-7,9,18H,8H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1993 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -3.05647	SlogP: 1.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0512579	Sterimol/B1: 2.36604	Sterimol/B2: 2.7031	Sterimol/B3: 4.74688
Sterimol/B4: 5.26589	Sterimol/L: 16.8608

Surface and Volume Properties
Accessible surface: 533.333	Positive charged surface: 330.656	Negative charged surface: 196.623	Volume: 269.875
Hydrophobic surface: 341.578	Hydrophilic surface: 191.755

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.