MMsINC Database Search


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MMsINC code: MMs03242148

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1ccccc1CCn1nnnc1-c1ccccc1

InChI:

InChI=1/C14H13N5/c1-2-6-12(7-3-1)14-16-17-18-19(14)11-9-13-8-4-5-10-15-13/h1-8,10H,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5875 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -2.63928	SlogP: 2.24417	Reactive groups: 0

Topological Properties
Globularity: 0.0569299	Sterimol/B1: 2.52718	Sterimol/B2: 2.84696	Sterimol/B3: 3.35197
Sterimol/B4: 8.01384	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 473.284	Positive charged surface: 255.048	Negative charged surface: 184.264	Volume: 242.375
Hydrophobic surface: 422.291	Hydrophilic surface: 50.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.