MMsINC Database Search


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MMsINC code: MMs02427859

Type: Ionized
Formula: C₁₄H₂₀N₅O₅+

SMILES:

O=C(N)c1cc(NCC[NH+]2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H19N5O5/c15-14(20)10-8-11(13(19(23)24)9-12(10)18(21)22)16-4-7-17-5-2-1-3-6-17/h8-9,16H,1-7H2,(H2,15,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0883 kcal/mol

Physical Properties
Molecular Weight: 338.344 g/mol	logS: -3.64157	SlogP: 0.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0396259	Sterimol/B1: 3.21966	Sterimol/B2: 3.43515	Sterimol/B3: 4.95853
Sterimol/B4: 6.35383	Sterimol/L: 16.6961

Surface and Volume Properties
Accessible surface: 572.883	Positive charged surface: 345.809	Negative charged surface: 227.074	Volume: 298.125
Hydrophobic surface: 298.406	Hydrophilic surface: 274.477

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

search links for this molecule:

Parent related molecule:

MMs02427858
NCID-ZINC05011799