MMsINC Database Search


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MMsINC code: MMs01606007

Type: Neutral
Formula: C₁₅H₁₅N₄O₃+

SMILES:

O(Cc1[nH+]c2n(C=C(C=C2)C)c1)c1ccc(nc1[N+](=O)[O-])C

InChI:

InChI=1/C15H14N4O3/c1-10-3-6-14-17-12(8-18(14)7-10)9-22-13-5-4-11(2)16-15(13)19(20)21/h3-8H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7452 kcal/mol

Physical Properties
Molecular Weight: 299.31 g/mol	logS: -2.73622	SlogP: 2.64682	Reactive groups: 0

Topological Properties
Globularity: 0.0137756	Sterimol/B1: 2.63034	Sterimol/B2: 3.44485	Sterimol/B3: 3.58589
Sterimol/B4: 5.71858	Sterimol/L: 17.3446

Surface and Volume Properties
Accessible surface: 538.608	Positive charged surface: 340.126	Negative charged surface: 198.482	Volume: 275.75
Hydrophobic surface: 370.313	Hydrophilic surface: 168.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01606008
ENAMINE-ZINC05267878