MMsINC Database Search


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MMsINC code: MMs00427769

Type: Neutral
Formula: C₁₃H₁₀N₄O

SMILES:

o1c(nnc1-c1ccncc1)-c1ccccc1N

InChI:

InChI=1/C13H10N4O/c14-11-4-2-1-3-10(11)13-17-16-12(18-13)9-5-7-15-8-6-9/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9873 kcal/mol

Physical Properties
Molecular Weight: 238.25 g/mol	logS: -4.50031	SlogP: 2.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0338861	Sterimol/B1: 2.26932	Sterimol/B2: 2.76988	Sterimol/B3: 3.4737
Sterimol/B4: 5.10224	Sterimol/L: 14.8861

Surface and Volume Properties
Accessible surface: 454.581	Positive charged surface: 280.822	Negative charged surface: 173.759	Volume: 221.125
Hydrophobic surface: 332.494	Hydrophilic surface: 122.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.