MMsINC Database Search


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MMsINC code: MMs01710472

Type: Ionized
Formula: C₁₈H₁₆N₃O₇-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H17N3O7/c1-28-15-7-6-13(8-14(15)21(26)27)17(23)20-10-16(22)19-9-11-2-4-12(5-3-11)18(24)25/h2-8H,9-10H2,1H3,(H,19,22)(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1111 kcal/mol

Physical Properties
Molecular Weight: 386.34 g/mol	logS: -4.54194	SlogP: 0.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0266959	Sterimol/B1: 2.18158	Sterimol/B2: 3.60881	Sterimol/B3: 3.73059
Sterimol/B4: 6.40523	Sterimol/L: 21.4958

Surface and Volume Properties
Accessible surface: 659.049	Positive charged surface: 346.295	Negative charged surface: 312.754	Volume: 334.625
Hydrophobic surface: 379.326	Hydrophilic surface: 279.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01710471
ENAMINE-ZINC06881970