MMsINC Database Search


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MMsINC code: MMs02241241

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

Oc1c(cccc1N)C(=O)NCCNC(=O)c1cccc(N)c1O

InChI:

InChI=1/C16H18N4O4/c17-11-5-1-3-9(13(11)21)15(23)19-7-8-20-16(24)10-4-2-6-12(18)14(10)22/h1-6,21-22H,7-8,17-18H2,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.105 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -2.18934	SlogP: 0.422	Reactive groups: 0

Topological Properties
Globularity: 0.00400011	Sterimol/B1: 2.37452	Sterimol/B2: 2.37577	Sterimol/B3: 2.56211
Sterimol/B4: 6.54608	Sterimol/L: 20.1138

Surface and Volume Properties
Accessible surface: 587.63	Positive charged surface: 389.604	Negative charged surface: 198.026	Volume: 302.125
Hydrophobic surface: 326.668	Hydrophilic surface: 260.962

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.