MMsINC Database Search


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MMsINC code: MMs02815071

Type: Neutral
Formula: C₁₄H₁₃N₅O₄

SMILES:

O(C)c1ccc(-n2c3ncnc(OCC)c3nc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H13N5O4/c1-3-23-14-12-13(15-7-16-14)18(8-17-12)9-4-5-11(22-2)10(6-9)19(20)21/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.076 kcal/mol

Physical Properties
Molecular Weight: 315.289 g/mol	logS: -4.71927	SlogP: 2.131	Reactive groups: 0

Topological Properties
Globularity: 0.0297898	Sterimol/B1: 2.8034	Sterimol/B2: 3.40927	Sterimol/B3: 4.72917
Sterimol/B4: 4.78813	Sterimol/L: 17.9031

Surface and Volume Properties
Accessible surface: 540.508	Positive charged surface: 367.447	Negative charged surface: 173.061	Volume: 271.875
Hydrophobic surface: 347.736	Hydrophilic surface: 192.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.