MMsINC Database Search


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MMsINC code: MMs03237206

Type: Neutral
Formula: C₁₄H₁₆N₆

SMILES:

n1cccnc1NC(n1nnc2c1cccc2)CCC

InChI:

InChI=1/C14H16N6/c1-2-6-13(17-14-15-9-5-10-16-14)20-12-8-4-3-7-11(12)18-19-20/h3-5,7-10,13H,2,6H2,1H3,(H,15,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9989 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.071	SlogP: 2.7276	Reactive groups: 0

Topological Properties
Globularity: 0.152232	Sterimol/B1: 2.12048	Sterimol/B2: 4.12925	Sterimol/B3: 4.21617
Sterimol/B4: 7.69254	Sterimol/L: 14.413

Surface and Volume Properties
Accessible surface: 508.475	Positive charged surface: 323.195	Negative charged surface: 185.28	Volume: 262.75
Hydrophobic surface: 390.483	Hydrophilic surface: 117.992

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.