MMsINC Database Search


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MMsINC code: MMs01836091

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O(C)c1cc2c3ncnc(NCC(OC)=O)c3[nH]c2cc1OC

InChI:

InChI=1/C15H16N4O4/c1-21-10-4-8-9(5-11(10)22-2)19-14-13(8)17-7-18-15(14)16-6-12(20)23-3/h4-5,7,19H,6H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3906 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -3.00977	SlogP: 1.7132	Reactive groups: 1

Topological Properties
Globularity: 0.008599	Sterimol/B1: 2.37614	Sterimol/B2: 2.38169	Sterimol/B3: 3.9848
Sterimol/B4: 7.55103	Sterimol/L: 18.2909

Surface and Volume Properties
Accessible surface: 574.362	Positive charged surface: 454.411	Negative charged surface: 113.412	Volume: 287.625
Hydrophobic surface: 405.854	Hydrophilic surface: 168.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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.