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NCID-ZINC01635725

MMsINC code: MMs02279410

Type: Ionized
Formula: C₁₉H₁₈N₅O₄-

SMILES:

O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)c1nnn[n-]1

InChI:

InChI=1/C19H19N5O4/c25-17(27-12-14-7-3-1-4-8-14)11-16(18-21-23-24-22-18)20-19(26)28-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,20,21,22,23,24,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.671 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.384 g/mol	logS: -3.24051	SlogP: 2.5581	Reactive groups: 1

Topological Properties
Globularity: 0.141012	Sterimol/B1: 2.48091	Sterimol/B2: 3.44853	Sterimol/B3: 4.2336
Sterimol/B4: 8.87466	Sterimol/L: 15.3094

Surface and Volume Properties
Accessible surface: 605.928	Positive charged surface: 305.45	Negative charged surface: 300.478	Volume: 353.5
Hydrophobic surface: 401.354	Hydrophilic surface: 204.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02279409
NCID-ZINC01635725