MMsINC Database Search


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MMsINC code: MMs02242313

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(N)c1cnc2c(cc(N(C)C)cc2)c1N

InChI:

InChI=1/C12H14N4O/c1-16(2)7-3-4-10-8(5-7)11(13)9(6-15-10)12(14)17/h3-6H,1-2H3,(H2,13,15)(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8482 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -1.87383	SlogP: 0.9819	Reactive groups: 0

Topological Properties
Globularity: 0.00972922	Sterimol/B1: 2.50878	Sterimol/B2: 2.51365	Sterimol/B3: 4.358
Sterimol/B4: 4.47336	Sterimol/L: 14.1501

Surface and Volume Properties
Accessible surface: 432.979	Positive charged surface: 324.816	Negative charged surface: 102.435	Volume: 221.125
Hydrophobic surface: 272.236	Hydrophilic surface: 160.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.