MMsINC Database Search


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MMsINC code: MMs02989108

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1204 kcal/mol

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

Topological Properties
Globularity: 0.0616696	Sterimol/B1: 2.19787	Sterimol/B2: 2.65925	Sterimol/B3: 3.42136
Sterimol/B4: 8.13389	Sterimol/L: 14.0737

Surface and Volume Properties
Accessible surface: 463.279	Positive charged surface: 291.014	Negative charged surface: 169.348	Volume: 245.25
Hydrophobic surface: 260.908	Hydrophilic surface: 202.371

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.