MMsINC Database Search


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MMsINC code: MMs02753321

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O=C(Nc1ccccc1C(=O)N)c1cnn(C)c1C

InChI:

InChI=1/C13H14N4O2/c1-8-10(7-15-17(8)2)13(19)16-11-6-4-3-5-9(11)12(14)18/h3-7H,1-2H3,(H2,14,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7553 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -2.25043	SlogP: 1.43892	Reactive groups: 0

Topological Properties
Globularity: 0.0218639	Sterimol/B1: 2.10404	Sterimol/B2: 3.30975	Sterimol/B3: 3.35372
Sterimol/B4: 6.34445	Sterimol/L: 14.0945

Surface and Volume Properties
Accessible surface: 474.115	Positive charged surface: 317.075	Negative charged surface: 157.04	Volume: 241.5
Hydrophobic surface: 330.353	Hydrophilic surface: 143.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.