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MMsINC code: MMs01308549

Type: Neutral
Formula: C₁₆H₁₈N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCc1ncccc1)C

InChI:

InChI=1/C16H18N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-12(23)18-8-6-11-5-3-4-7-17-11/h3-5,7,10H,6,8-9H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.10322 kcal/mol

Physical Properties
Molecular Weight: 342.359 g/mol	logS: -1.58505	SlogP: 0.54517	Reactive groups: 0

Topological Properties
Globularity: 0.0651573	Sterimol/B1: 2.51657	Sterimol/B2: 4.515	Sterimol/B3: 5.34369
Sterimol/B4: 5.60465	Sterimol/L: 18.1121

Surface and Volume Properties
Accessible surface: 599.555	Positive charged surface: 457.438	Negative charged surface: 142.117	Volume: 313.875
Hydrophobic surface: 462.584	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01308550
ENAMINE-ZINC03213771