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MMsINC code: MMs00704588

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H21N5O3/c1-23-18-8-7-15(12-17(18)22-19(23)13-24-9-2-3-10-24)21-20(26)14-5-4-6-16(11-14)25(27)28/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9695 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -4.71446	SlogP: 3.9552	Reactive groups: 0

Topological Properties
Globularity: 0.0278948	Sterimol/B1: 2.35706	Sterimol/B2: 3.71219	Sterimol/B3: 3.97013
Sterimol/B4: 6.91304	Sterimol/L: 21.483

Surface and Volume Properties
Accessible surface: 641.194	Positive charged surface: 387.14	Negative charged surface: 254.054	Volume: 353
Hydrophobic surface: 486.707	Hydrophilic surface: 154.487

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

MMs00704589
CHEMBRIDGE-ZINC02214685