MMsINC Database Search


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MMsINC code: MMs02700516

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

[nH]1c2c(ncnc2NC(CC)C)c2c1cccc2

InChI:

InChI=1/C14H16N4/c1-3-9(2)17-14-13-12(15-8-16-14)10-6-4-5-7-11(10)18-13/h4-9,18H,3H2,1-2H3,(H,15,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4468 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.35703	SlogP: 3.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0740979	Sterimol/B1: 2.24421	Sterimol/B2: 2.69822	Sterimol/B3: 5.26347
Sterimol/B4: 6.81568	Sterimol/L: 14.334

Surface and Volume Properties
Accessible surface: 477.142	Positive charged surface: 315.976	Negative charged surface: 155.317	Volume: 243.5
Hydrophobic surface: 350.258	Hydrophilic surface: 126.884

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