MMsINC Database Search


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MMsINC code: MMs00594909

Type: Neutral
Formula: C₁₃H₁₁N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)C

InChI:

InChI=1/C13H11N5O2/c1-7-6-10(16-15-7)12(19)18-17-11-8-4-2-3-5-9(8)14-13(11)20/h2-6H,1H3,(H,15,16)(H,18,19)(H,14,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5214 kcal/mol

Physical Properties
Molecular Weight: 269.264 g/mol	logS: -3.09023	SlogP: 0.80432	Reactive groups: 0

Topological Properties
Globularity: 0.00466564	Sterimol/B1: 2.19635	Sterimol/B2: 2.48674	Sterimol/B3: 4.08339
Sterimol/B4: 5.91731	Sterimol/L: 15.2846

Surface and Volume Properties
Accessible surface: 481.506	Positive charged surface: 253.198	Negative charged surface: 228.308	Volume: 239.125
Hydrophobic surface: 275.166	Hydrophilic surface: 206.34

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.