MMsINC Database Search


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MMsINC code: MMs00355966

Type: Neutral
Formula: C₁₇H₁₈N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C/C1CCC(=CC1)C)cccc2

InChI:

InChI=1/C17H18N6/c1-11-6-8-12(9-7-11)10-18-22-17-20-16-15(21-23-17)13-4-2-3-5-14(13)19-16/h2-6,10,12H,7-9H2,1H3,(H2,19,20,22,23)/b18-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8178 kcal/mol

Physical Properties
Molecular Weight: 306.373 g/mol	logS: -4.62691	SlogP: 3.6502	Reactive groups: 0

Topological Properties
Globularity: 0.0324135	Sterimol/B1: 2.42484	Sterimol/B2: 3.57861	Sterimol/B3: 3.71058
Sterimol/B4: 6.55468	Sterimol/L: 18.5345

Surface and Volume Properties
Accessible surface: 574.913	Positive charged surface: 360.63	Negative charged surface: 209.165	Volume: 297.375
Hydrophobic surface: 418.097	Hydrophilic surface: 156.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.