MMsINC Database Search


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MMsINC code: MMs02274222

Type: Neutral
Formula: C₁₃H₁₀N₆

SMILES:

n1cnc2n(nc(c2c1N)CC#N)-c1ccccc1

InChI:

InChI=1/C13H10N6/c14-7-6-10-11-12(15)16-8-17-13(11)19(18-10)9-4-2-1-3-5-9/h1-5,8H,6H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9131 kcal/mol

Physical Properties
Molecular Weight: 250.265 g/mol	logS: -3.65029	SlogP: 1.46375	Reactive groups: 0

Topological Properties
Globularity: 0.0409861	Sterimol/B1: 2.79026	Sterimol/B2: 3.52805	Sterimol/B3: 4.54699
Sterimol/B4: 5.66294	Sterimol/L: 13.2519

Surface and Volume Properties
Accessible surface: 457.397	Positive charged surface: 274.044	Negative charged surface: 178.986	Volume: 233.75
Hydrophobic surface: 255.003	Hydrophilic surface: 202.394

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.