MMsINC Database Search


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MMsINC code: MMs02272040

Type: Neutral
Formula: C₁₇H₁₈N₆O₃

SMILES:

O=C1NC(=Nc2ncn(c12)CCOC(=O)c1ccccc1)\N=C\N(C)C

InChI:

InChI=1/C17H18N6O3/c1-22(2)10-19-17-20-14-13(15(24)21-17)23(11-18-14)8-9-26-16(25)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,20,21,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.38905 kcal/mol

Physical Properties
Molecular Weight: 354.37 g/mol	logS: -3.44352	SlogP: 1.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0330037	Sterimol/B1: 2.19601	Sterimol/B2: 3.19945	Sterimol/B3: 4.12466
Sterimol/B4: 7.27601	Sterimol/L: 21.1323

Surface and Volume Properties
Accessible surface: 635.689	Positive charged surface: 463.076	Negative charged surface: 172.612	Volume: 326.375
Hydrophobic surface: 458.718	Hydrophilic surface: 176.971

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: no related molecules available.