MMsINC Database Search


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MMsINC code: MMs00075457

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C)C

InChI:

InChI=1/C13H13N5/c1-9-3-5-10(6-4-9)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)=60.3093 kcal/mol

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

Topological Properties
Globularity: 0.0215959	Sterimol/B1: 2.67273	Sterimol/B2: 2.68429	Sterimol/B3: 3.86012
Sterimol/B4: 4.79369	Sterimol/L: 15.46

Surface and Volume Properties
Accessible surface: 467.923	Positive charged surface: 339.186	Negative charged surface: 123.15	Volume: 232.75
Hydrophobic surface: 380.836	Hydrophilic surface: 87.087

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.