MMsINC Database Search


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MMsINC code: MMs02371786

Type: Neutral
Formula: C₁₄H₁₄N₄O

SMILES:

O(C)c1nc(nc2n(cnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H14N4O/c1-10-16-13-12(14(17-10)19-2)15-9-18(13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3949 kcal/mol

Physical Properties
Molecular Weight: 254.293 g/mol	logS: -3.48778	SlogP: 2.45802	Reactive groups: 0

Topological Properties
Globularity: 0.120263	Sterimol/B1: 2.06901	Sterimol/B2: 3.19214	Sterimol/B3: 4.31881
Sterimol/B4: 7.54052	Sterimol/L: 13.6794

Surface and Volume Properties
Accessible surface: 493.169	Positive charged surface: 352.49	Negative charged surface: 140.679	Volume: 247.625
Hydrophobic surface: 421.935	Hydrophilic surface: 71.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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.