MMsINC Database Search


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MMsINC code: MMs02427644

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

[O-][n+]1cc(C)c(N=Nc2cc(C)c(NC)cc2)cc1

InChI:

InChI=1/C14H16N4O/c1-10-8-12(4-5-13(10)15-3)16-17-14-6-7-18(19)9-11(14)2/h4-9,15H,1-3H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5269 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.47023	SlogP: 3.39394	Reactive groups: 0

Topological Properties
Globularity: 0.0086411	Sterimol/B1: 2.35516	Sterimol/B2: 2.37904	Sterimol/B3: 2.5114
Sterimol/B4: 6.70507	Sterimol/L: 16.4699

Surface and Volume Properties
Accessible surface: 507.719	Positive charged surface: 302.64	Negative charged surface: 205.08	Volume: 254.375
Hydrophobic surface: 450.063	Hydrophilic surface: 57.656

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.