MMsINC Database Search


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MMsINC code: MMs02105440

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c2n(nc(-n3c(ccc3C)C)c2c(cc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0314 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.42697	SlogP: 3.35188	Reactive groups: 0

Topological Properties
Globularity: 0.199201	Sterimol/B1: 2.40551	Sterimol/B2: 3.03961	Sterimol/B3: 6.20489
Sterimol/B4: 7.14855	Sterimol/L: 13.1229

Surface and Volume Properties
Accessible surface: 491.059	Positive charged surface: 332.319	Negative charged surface: 157.119	Volume: 263.125
Hydrophobic surface: 466.404	Hydrophilic surface: 24.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.