MMsINC Database Search


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MMsINC code: MMs01375696

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)NC)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N4O3/c1-16-13(20)8-19-14(21)12(18-15(19)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7,12,17H,6,8H2,1H3,(H,16,20)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6493 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.32633	SlogP: 0.37677	Reactive groups: 0

Topological Properties
Globularity: 0.051835	Sterimol/B1: 2.51969	Sterimol/B2: 3.56729	Sterimol/B3: 4.36509
Sterimol/B4: 5.67485	Sterimol/L: 16.9938

Surface and Volume Properties
Accessible surface: 536.831	Positive charged surface: 351.958	Negative charged surface: 179.872	Volume: 274.875
Hydrophobic surface: 342.673	Hydrophilic surface: 194.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.