MMsINC Database Search


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MMsINC code: MMs02989109

Type: Neutral
Formula: C₁₃H₁₆N₄O₂

SMILES:

O=C(NN)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H16N4O2/c1-8(18)16-12(13(19)17-14)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6,14H2,1H3,(H,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2519 kcal/mol

Physical Properties
Molecular Weight: 260.297 g/mol	logS: -2.14823	SlogP: 0.20497	Reactive groups: 0

Topological Properties
Globularity: 0.0701277	Sterimol/B1: 2.05799	Sterimol/B2: 2.42141	Sterimol/B3: 3.78287
Sterimol/B4: 8.6748	Sterimol/L: 12.7614

Surface and Volume Properties
Accessible surface: 479.611	Positive charged surface: 299.64	Negative charged surface: 176.221	Volume: 248.75
Hydrophobic surface: 285.574	Hydrophilic surface: 194.037

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.