MMsINC Database Search


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MMsINC code: MMs02224357

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(cnc2c1N(C)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0543 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.42848	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 0.061023	Sterimol/B1: 3.14196	Sterimol/B2: 3.47854	Sterimol/B3: 4.30588
Sterimol/B4: 4.72281	Sterimol/L: 14.5109

Surface and Volume Properties
Accessible surface: 460.389	Positive charged surface: 366.464	Negative charged surface: 93.9256	Volume: 233.875
Hydrophobic surface: 396.64	Hydrophilic surface: 63.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.