MMsINC Database Search


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MMsINC code: MMs00187308

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1cnc2n(ncc2c1NCc1ccccc1)C

InChI:

InChI=1/C13H13N5/c1-18-13-11(8-17-18)12(15-9-16-13)14-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1012 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -3.10459	SlogP: 2.601	Reactive groups: 0

Topological Properties
Globularity: 0.0630986	Sterimol/B1: 3.1221	Sterimol/B2: 3.61712	Sterimol/B3: 3.6189
Sterimol/B4: 5.75612	Sterimol/L: 15.2247

Surface and Volume Properties
Accessible surface: 477.505	Positive charged surface: 348.266	Negative charged surface: 123.679	Volume: 235.125
Hydrophobic surface: 383.549	Hydrophilic surface: 93.956

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.