MMsINC Database Search


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MMsINC code: MMs02219138

Type: Ionized
Formula: C₁₁H₁₅N₄O₇+

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC[NH2+]CCO

InChI:

InChI=1/C11H14N4O7/c16-4-3-12-1-2-13-11(18)8-5-7(14(19)20)6-9(10(8)17)15(21)22/h5-6,12,16-17H,1-4H2,(H,13,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.741 kcal/mol

Physical Properties
Molecular Weight: 315.262 g/mol	logS: -2.28953	SlogP: -1.5059	Reactive groups: 0

Topological Properties
Globularity: 0.044286	Sterimol/B1: 3.30579	Sterimol/B2: 3.45036	Sterimol/B3: 4.30698
Sterimol/B4: 5.63568	Sterimol/L: 15.906

Surface and Volume Properties
Accessible surface: 534.708	Positive charged surface: 299.758	Negative charged surface: 234.95	Volume: 256.25
Hydrophobic surface: 223.189	Hydrophilic surface: 311.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02219137
NCID-ZINC01555440