MMsINC Database Search


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MMsINC code: MMs02675979

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=C(Nc1cc(C)c(cc1)C)Nc1ncccn1

InChI:

InChI=1/C13H14N4O/c1-9-4-5-11(8-10(9)2)16-13(18)17-12-14-6-3-7-15-12/h3-8H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8088 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -3.70449	SlogP: 2.73744	Reactive groups: 0

Topological Properties
Globularity: 0.0217041	Sterimol/B1: 2.53239	Sterimol/B2: 2.71464	Sterimol/B3: 2.83081
Sterimol/B4: 5.26516	Sterimol/L: 15.2925

Surface and Volume Properties
Accessible surface: 483.678	Positive charged surface: 335.454	Negative charged surface: 148.224	Volume: 235.25
Hydrophobic surface: 383.459	Hydrophilic surface: 100.219

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.