MMsINC Database Search


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MMsINC code: MMs02324000

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

O1CC[N+]([O-])(CC1)c1[n+]([O-])c2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C12H17N5O5/c1-13-8-9(14(2)12(19)15(3)10(8)18)16(20)11(13)17(21)4-6-22-7-5-17/h4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.726 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -2.17554	SlogP: -0.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0525641	Sterimol/B1: 2.05014	Sterimol/B2: 2.95808	Sterimol/B3: 3.62919
Sterimol/B4: 7.41101	Sterimol/L: 13.7993

Surface and Volume Properties
Accessible surface: 477.735	Positive charged surface: 372.69	Negative charged surface: 105.045	Volume: 263.25
Hydrophobic surface: 357.124	Hydrophilic surface: 120.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.