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MMsINC code: MMs01930430

Type: Neutral
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H23N5O3/c1-24-19-8-7-16(22-21(27)15-5-4-6-17(13-15)26(28)29)14-18(19)23-20(24)9-12-25-10-2-3-11-25/h4-8,13-14H,2-3,9-12H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7557 kcal/mol

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -4.77593	SlogP: 3.73127	Reactive groups: 0

Topological Properties
Globularity: 0.0197978	Sterimol/B1: 2.28407	Sterimol/B2: 3.22994	Sterimol/B3: 3.52251
Sterimol/B4: 7.77709	Sterimol/L: 22.6955

Surface and Volume Properties
Accessible surface: 684.087	Positive charged surface: 429.228	Negative charged surface: 254.859	Volume: 372
Hydrophobic surface: 538.284	Hydrophilic surface: 145.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01930431
IBS-ZINC05207320