MMsINC Database Search


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MMsINC code: MMs02069038

Type: Neutral
Formula: C₁₃H₁₄N₆

SMILES:

n1cnc2n(nnc2c1NC(C)c1ccccc1)C

InChI:

InChI=1/C13H14N6/c1-9(10-6-4-3-5-7-10)16-12-11-13(15-8-14-12)19(2)18-17-11/h3-9H,1-2H3,(H,14,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1804 kcal/mol

Physical Properties
Molecular Weight: 254.297 g/mol	logS: -2.92086	SlogP: 2.3861	Reactive groups: 0

Topological Properties
Globularity: 0.0671545	Sterimol/B1: 2.27343	Sterimol/B2: 3.04157	Sterimol/B3: 4.92039
Sterimol/B4: 5.85353	Sterimol/L: 15.0565

Surface and Volume Properties
Accessible surface: 490.74	Positive charged surface: 320.726	Negative charged surface: 170.015	Volume: 245.875
Hydrophobic surface: 349.224	Hydrophilic surface: 141.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.