MMsINC Database Search


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MMsINC code: MMs01338569

Type: Neutral
Formula: C₁₆H₁₄N₅O₂+

SMILES:

O1c2cc(ccc2OC1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C16H13N5O2/c17-15-19-14(9-5-6-12-13(7-9)23-8-22-12)21-11-4-2-1-3-10(11)18-16(21)20-15/h1-7,14H,8H2,(H3,17,18,19,20)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.331 kcal/mol

Physical Properties
Molecular Weight: 308.321 g/mol	logS: -4.27258	SlogP: 1.5667	Reactive groups: 0

Topological Properties
Globularity: 0.139516	Sterimol/B1: 2.51486	Sterimol/B2: 3.2916	Sterimol/B3: 3.90355
Sterimol/B4: 9.9555	Sterimol/L: 12.7414

Surface and Volume Properties
Accessible surface: 516.442	Positive charged surface: 347.403	Negative charged surface: 169.039	Volume: 274.5
Hydrophobic surface: 296.689	Hydrophilic surface: 219.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.