MMsINC Database Search


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MMsINC code: MMs01873200

Type: Neutral
Formula: C₁₇H₁₈N₄O₄

SMILES:

Oc1cc2c([nH]cc2CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C17H18N4O4/c1-20-15(23)13(16(24)21(2)17(20)25)9-18-6-5-10-8-19-14-4-3-11(22)7-12(10)14/h3-4,7-9,18-19,22H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9168 kcal/mol

Physical Properties
Molecular Weight: 342.355 g/mol	logS: -2.12223	SlogP: 0.93987	Reactive groups: 0

Topological Properties
Globularity: 0.071577	Sterimol/B1: 2.37151	Sterimol/B2: 2.58053	Sterimol/B3: 5.23115
Sterimol/B4: 6.184	Sterimol/L: 17.2556

Surface and Volume Properties
Accessible surface: 592.858	Positive charged surface: 408.732	Negative charged surface: 179.549	Volume: 311.5
Hydrophobic surface: 389.596	Hydrophilic surface: 203.262

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.