MMsINC Database Search


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MMsINC code: MMs02070268

Type: Neutral
Formula: C₂₀H₁₇N₅O₅

SMILES:

O(C)c1cc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2ccc(O)cc2)ccc1OC

InChI:

InChI=1/C20H17N5O5/c1-29-13-8-5-11(9-14(13)30-2)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)10-3-6-12(26)7-4-10/h3-9,26H,1-2H3,(H2,21,27)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.628 kcal/mol

Physical Properties
Molecular Weight: 407.386 g/mol	logS: -5.36805	SlogP: 2.6489	Reactive groups: 0

Topological Properties
Globularity: 0.00535892	Sterimol/B1: 2.32057	Sterimol/B2: 2.38177	Sterimol/B3: 2.43792
Sterimol/B4: 10.5187	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 643.745	Positive charged surface: 429.536	Negative charged surface: 208.627	Volume: 357.125
Hydrophobic surface: 381.168	Hydrophilic surface: 262.577

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.