MMsINC Database Search


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MMsINC code: MMs00130331

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(Nc1cc(ccc1)C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C16H16N6O/c1-11-3-2-4-14(9-11)18-15(23)10-22-20-16(19-21-22)12-5-7-13(17)8-6-12/h2-9H,10,17H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6385 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -4.10636	SlogP: 2.13582	Reactive groups: 0

Topological Properties
Globularity: 0.0630736	Sterimol/B1: 2.34375	Sterimol/B2: 3.03132	Sterimol/B3: 5.26014
Sterimol/B4: 6.11372	Sterimol/L: 18.7711

Surface and Volume Properties
Accessible surface: 572.593	Positive charged surface: 341.023	Negative charged surface: 231.57	Volume: 291.375
Hydrophobic surface: 408.823	Hydrophilic surface: 163.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.