MMsINC Database Search


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MMsINC code: MMs02219137

Type: Neutral
Formula: C₁₁H₁₄N₄O₇

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCCNCCO

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3124 kcal/mol

Physical Properties
Molecular Weight: 314.254 g/mol	logS: -2.31392	SlogP: -0.4797	Reactive groups: 0

Topological Properties
Globularity: 0.014753	Sterimol/B1: 2.51323	Sterimol/B2: 2.85291	Sterimol/B3: 4.55277
Sterimol/B4: 5.50307	Sterimol/L: 17.4693

Surface and Volume Properties
Accessible surface: 538.28	Positive charged surface: 305.057	Negative charged surface: 233.223	Volume: 256
Hydrophobic surface: 237.215	Hydrophilic surface: 301.065

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02219138
NCID-ZINC01555440