MMsINC Database Search


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MMsINC code: MMs02235306

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1N(C)C)-c1ccccc1

InChI:

InChI=1/C13H13N5/c1-17(2)12-11-8-16-18(13(11)15-9-14-12)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)=111.843 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.2915	SlogP: 1.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0391236	Sterimol/B1: 2.38327	Sterimol/B2: 3.71911	Sterimol/B3: 4.22804
Sterimol/B4: 4.68045	Sterimol/L: 14.784

Surface and Volume Properties
Accessible surface: 453.409	Positive charged surface: 333.31	Negative charged surface: 116.084	Volume: 232.375
Hydrophobic surface: 387.829	Hydrophilic surface: 65.58

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.