MMsINC Database Search


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MMsINC code: MMs00833697

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N(CC)CC)c2cc(ccc12)C

InChI:

InChI=1/C15H18N4/c1-4-19(5-2)15-14-13(16-9-17-15)11-8-10(3)6-7-12(11)18-14/h6-9,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7782 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.76013	SlogP: 3.26572	Reactive groups: 0

Topological Properties
Globularity: 0.0416886	Sterimol/B1: 2.45588	Sterimol/B2: 3.82307	Sterimol/B3: 4.35915
Sterimol/B4: 6.28114	Sterimol/L: 14.4545

Surface and Volume Properties
Accessible surface: 492.644	Positive charged surface: 335.354	Negative charged surface: 151.951	Volume: 260.375
Hydrophobic surface: 371.306	Hydrophilic surface: 121.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.