MMsINC Database Search


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MMsINC code: MMs02530527

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1c(nc(\C=N\Cc2ccncc2)c1O)-c1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-16-14(11-18-10-12-6-8-17-9-7-12)19-15(21-16)13-4-2-1-3-5-13/h1-9,11,20H,10H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2492 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.59794	SlogP: 3.3277	Reactive groups: 0

Topological Properties
Globularity: 0.0556369	Sterimol/B1: 3.16121	Sterimol/B2: 3.95628	Sterimol/B3: 3.97226
Sterimol/B4: 7.52922	Sterimol/L: 15.4789

Surface and Volume Properties
Accessible surface: 546.101	Positive charged surface: 358.243	Negative charged surface: 187.858	Volume: 268.75
Hydrophobic surface: 407.517	Hydrophilic surface: 138.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02530528
NIH-ZINC04082989