MMsINC Database Search


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MMsINC code: MMs00784817

Type: Ionized
Formula: C₁₃H₁₂N₃O₆-

SMILES:

O=C1N(CCNc2ccc(cc2[N+](=O)[O-])C(=O)[O-])C(=O)CC1

InChI:

InChI=1/C13H13N3O6/c17-11-3-4-12(18)15(11)6-5-14-9-2-1-8(13(19)20)7-10(9)16(21)22/h1-2,7,14H,3-6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4501 kcal/mol

Physical Properties
Molecular Weight: 306.254 g/mol	logS: -2.56799	SlogP: -0.4808	Reactive groups: 0

Topological Properties
Globularity: 0.0506851	Sterimol/B1: 2.95329	Sterimol/B2: 3.71567	Sterimol/B3: 4.24395
Sterimol/B4: 6.61231	Sterimol/L: 16.1094

Surface and Volume Properties
Accessible surface: 509.765	Positive charged surface: 242.068	Negative charged surface: 267.697	Volume: 256
Hydrophobic surface: 255.659	Hydrophilic surface: 254.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00784816
CHEMBRIDGE-ZINC04755314