MMsINC Database Search


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MMsINC code: MMs00075455

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(ccc1)C)C

InChI:

InChI=1/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3625 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.63447	SlogP: 2.77452	Reactive groups: 0

Topological Properties
Globularity: 0.0283494	Sterimol/B1: 2.55965	Sterimol/B2: 3.06148	Sterimol/B3: 3.38236
Sterimol/B4: 5.55916	Sterimol/L: 15.3474

Surface and Volume Properties
Accessible surface: 468.396	Positive charged surface: 339	Negative charged surface: 123.533	Volume: 231
Hydrophobic surface: 381.626	Hydrophilic surface: 86.77

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.