MMsINC Database Search


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MMsINC code: MMs01605990

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NNC(=O)C(C)C

InChI:

InChI=1/C14H16N4O4/c1-8(2)12(20)16-15-11(19)7-18-14(22)10-6-4-3-5-9(10)13(21)17-18/h3-6,8H,7H2,1-2H3,(H,15,19)(H,16,20)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.444 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.69987	SlogP: -0.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0655251	Sterimol/B1: 2.25111	Sterimol/B2: 3.81417	Sterimol/B3: 5.09264
Sterimol/B4: 5.34807	Sterimol/L: 17.5941

Surface and Volume Properties
Accessible surface: 538.976	Positive charged surface: 323.411	Negative charged surface: 215.565	Volume: 272.125
Hydrophobic surface: 303.71	Hydrophilic surface: 235.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.