MMsINC Database Search


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MMsINC code: MMs01284928

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=C1c2c(N(CNc3ncccn3)C1=O)cccc2

InChI:

InChI=1/C13H10N4O2/c18-11-9-4-1-2-5-10(9)17(12(11)19)8-16-13-14-6-3-7-15-13/h1-7H,8H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2002 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -2.73563	SlogP: 1.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0817945	Sterimol/B1: 2.84743	Sterimol/B2: 3.5562	Sterimol/B3: 4.23579
Sterimol/B4: 5.30212	Sterimol/L: 14.2215

Surface and Volume Properties
Accessible surface: 453.585	Positive charged surface: 289.365	Negative charged surface: 164.22	Volume: 229.5
Hydrophobic surface: 316.175	Hydrophilic surface: 137.41

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: no related molecules available.