MMsINC Database Search


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MMsINC code: MMs00180584

Type: Neutral
Formula: C₁₈H₁₁N₅O₅

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1cc2c(cc1)C(=O)N(C2=O)c1ncccc1

InChI:

InChI=1/C18H11N5O5/c24-14(21-12-8-20-18(28)22-15(12)25)9-4-5-10-11(7-9)17(27)23(16(10)26)13-3-1-2-6-19-13/h1-8H,(H,21,24)(H2,20,22,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4101 kcal/mol

Physical Properties
Molecular Weight: 377.316 g/mol	logS: -3.8459	SlogP: 0.2928	Reactive groups: 0

Topological Properties
Globularity: 0.0155516	Sterimol/B1: 3.14276	Sterimol/B2: 3.45904	Sterimol/B3: 4.01015
Sterimol/B4: 4.81668	Sterimol/L: 20.4326

Surface and Volume Properties
Accessible surface: 581.626	Positive charged surface: 320.11	Negative charged surface: 261.516	Volume: 310.625
Hydrophobic surface: 305.091	Hydrophilic surface: 276.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.