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ENAMINE-ZINC06553416

MMsINC code: MMs01673046

Type: Ionized
Formula: C₁₈H₁₂N₅O₅-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)Nc1cc2NC(=O)Nc2cc1

InChI:

InChI=1/C18H13N5O5/c24-14(19-9-5-6-12-13(7-9)21-18(28)20-12)8-23-16(25)11-4-2-1-3-10(11)15(22-23)17(26)27/h1-7H,8H2,(H,19,24)(H,26,27)(H2,20,21,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8076 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.324 g/mol	logS: -4.55985	SlogP: 0.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0691768	Sterimol/B1: 2.14963	Sterimol/B2: 3.54361	Sterimol/B3: 5.72151
Sterimol/B4: 5.90703	Sterimol/L: 17.6615

Surface and Volume Properties
Accessible surface: 601.369	Positive charged surface: 321.489	Negative charged surface: 279.88	Volume: 320.625
Hydrophobic surface: 302.382	Hydrophilic surface: 298.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01673045
ENAMINE-ZINC06553416