MMsINC Database Search


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MMsINC code: MMs01978963

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

O(C(=O)c1ccncc1)c1ccc(cc1OC)\C=N\n1cnnc1

InChI:

InChI=1/C16H13N5O3/c1-23-15-8-12(9-20-21-10-18-19-11-21)2-3-14(15)24-16(22)13-4-6-17-7-5-13/h2-11H,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1666 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -2.79083	SlogP: 1.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0508884	Sterimol/B1: 2.25861	Sterimol/B2: 2.99949	Sterimol/B3: 4.35123
Sterimol/B4: 7.24077	Sterimol/L: 18.4601

Surface and Volume Properties
Accessible surface: 587.178	Positive charged surface: 407.25	Negative charged surface: 179.928	Volume: 294.125
Hydrophobic surface: 462.636	Hydrophilic surface: 124.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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.