MMsINC Database Search


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MMsINC code: MMs03005010

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O(CC#N)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C14H14N4O/c1-11-9-13(19-8-7-15)18-14(17-11)16-10-12-5-3-2-4-6-12/h2-6,9H,8,10H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.94714 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -3.50624	SlogP: 2.5659	Reactive groups: 0

Topological Properties
Globularity: 0.0724318	Sterimol/B1: 2.23044	Sterimol/B2: 3.61764	Sterimol/B3: 3.61801
Sterimol/B4: 10.1189	Sterimol/L: 14.1935

Surface and Volume Properties
Accessible surface: 519.585	Positive charged surface: 321.479	Negative charged surface: 198.106	Volume: 254.375
Hydrophobic surface: 358.799	Hydrophilic surface: 160.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.