MMsINC Database Search


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MMsINC code: MMs03101115

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

OC=1N(CC)C(=O)NC(=O)C=1\C=N\CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-2-21-16(23)13(15(22)20-17(21)24)10-18-8-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,19,23H,2,7-8H2,1H3,(H,20,22,24)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.191 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.85374	SlogP: 2.12247	Reactive groups: 0

Topological Properties
Globularity: 0.0252955	Sterimol/B1: 2.21171	Sterimol/B2: 3.48667	Sterimol/B3: 3.78627
Sterimol/B4: 6.08614	Sterimol/L: 17.4623

Surface and Volume Properties
Accessible surface: 578.66	Positive charged surface: 381.415	Negative charged surface: 192.618	Volume: 305.375
Hydrophobic surface: 354.185	Hydrophilic surface: 224.475

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.