MMsINC Database Search


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MMsINC code: MMs00757644

Type: Neutral
Formula: C₁₇H₁₅N₅O₃

SMILES:

O(Cc1ccccc1)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N5O3/c18-16-15(22(23)24)17(20-11-19-16)21-13-6-8-14(9-7-13)25-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5852 kcal/mol

Physical Properties
Molecular Weight: 337.339 g/mol	logS: -4.85997	SlogP: 3.556	Reactive groups: 0

Topological Properties
Globularity: 0.0301577	Sterimol/B1: 3.23602	Sterimol/B2: 3.59396	Sterimol/B3: 4.17133
Sterimol/B4: 4.68807	Sterimol/L: 19.3082

Surface and Volume Properties
Accessible surface: 593.539	Positive charged surface: 331.422	Negative charged surface: 262.117	Volume: 301
Hydrophobic surface: 376.846	Hydrophilic surface: 216.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.