MMsINC Database Search


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MMsINC code: MMs01981281

Type: Neutral
Formula: C₂₀H₁₇N₅O₅

SMILES:

O=C1N(CCC(=O)NCCc2[nH]c3c(n2)cccc3)C(=O)c2c1c([N+](=O)[O-])c
cc2

InChI:

InChI=1/C20H17N5O5/c26-17(21-10-8-16-22-13-5-1-2-6-14(13)23-16)9-11-24-19(27)12-4-3-7-15(25(29)30)18(12)20(24)28/h1-7H,8-11H2,(H,21,26)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9465 kcal/mol

Physical Properties
Molecular Weight: 407.386 g/mol	logS: -4.86034	SlogP: 1.81607	Reactive groups: 0

Topological Properties
Globularity: 0.023322	Sterimol/B1: 3.30903	Sterimol/B2: 3.75098	Sterimol/B3: 4.08928
Sterimol/B4: 5.06254	Sterimol/L: 22.1943

Surface and Volume Properties
Accessible surface: 678.944	Positive charged surface: 384.596	Negative charged surface: 294.348	Volume: 355.125
Hydrophobic surface: 447.257	Hydrophilic surface: 231.687

Pharmacophoric Properties
Hydrogen bond donors: 3	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.