MMsINC Database Search


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MMsINC code: MMs03416223

Type: Neutral
Formula: C₁₈H₁₈N₆

SMILES:

[nH]1c(N)c2-c(nc1N)ncc2CN(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H18N6/c1-24(14-8-4-6-11-5-2-3-7-13(11)14)10-12-9-21-17-15(12)16(19)22-18(20)23-17/h2-9H,10H2,1H3,(H5,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.38 kcal/mol

Physical Properties
Molecular Weight: 318.384 g/mol	logS: -5.74265	SlogP: 3.1299	Reactive groups: 0

Topological Properties
Globularity: 0.0733965	Sterimol/B1: 2.31968	Sterimol/B2: 3.10168	Sterimol/B3: 4.57589
Sterimol/B4: 7.59811	Sterimol/L: 15.1398

Surface and Volume Properties
Accessible surface: 536.651	Positive charged surface: 367.638	Negative charged surface: 156.538	Volume: 306.75
Hydrophobic surface: 347.627	Hydrophilic surface: 189.024

Pharmacophoric Properties
Hydrogen bond donors: 4	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.