MMsINC Database Search


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MMsINC code: MMs00111983

Type: Neutral
Formula: C₁₃H₁₆N₄O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1N=NN(C)C)CC

InChI:

InChI=1/C13H16N4O2/c1-4-19-13(18)12-11(15-16-17(2)3)9-7-5-6-8-10(9)14-12/h5-8,14H,4H2,1-3H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3153 kcal/mol

Physical Properties
Molecular Weight: 260.297 g/mol	logS: -2.37845	SlogP: 2.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0205681	Sterimol/B1: 2.04801	Sterimol/B2: 2.43167	Sterimol/B3: 2.79457
Sterimol/B4: 10.0408	Sterimol/L: 13.5399

Surface and Volume Properties
Accessible surface: 521.123	Positive charged surface: 379.355	Negative charged surface: 135.79	Volume: 253.625
Hydrophobic surface: 448.209	Hydrophilic surface: 72.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.