MMsINC Database Search


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MMsINC code: MMs02150456

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

o1nc(nc1CCC(=O)NCc1cc2OCOc2cc1)-c1ncccc1

InChI:

InChI=1/C18H16N4O4/c23-16(20-10-12-4-5-14-15(9-12)25-11-24-14)6-7-17-21-18(22-26-17)13-3-1-2-8-19-13/h1-5,8-9H,6-7,10-11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6504 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -3.70691	SlogP: 2.37567	Reactive groups: 0

Topological Properties
Globularity: 0.0379295	Sterimol/B1: 2.8988	Sterimol/B2: 3.94046	Sterimol/B3: 4.38663
Sterimol/B4: 5.63841	Sterimol/L: 20.2969

Surface and Volume Properties
Accessible surface: 635.595	Positive charged surface: 414.173	Negative charged surface: 221.422	Volume: 318
Hydrophobic surface: 454.813	Hydrophilic surface: 180.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.