MMsINC Database Search


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MMsINC code: MMs03409093

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)CCCC

InChI:

InChI=1/C15H16N4O/c1-2-3-10-19-13-11(6-4-8-16-13)15(20)18-12-7-5-9-17-14(12)19/h4-9H,2-3,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9977 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -2.61108	SlogP: 2.9805	Reactive groups: 0

Topological Properties
Globularity: 0.310725	Sterimol/B1: 3.86593	Sterimol/B2: 4.60052	Sterimol/B3: 5.86318
Sterimol/B4: 5.97149	Sterimol/L: 11.4277

Surface and Volume Properties
Accessible surface: 496.059	Positive charged surface: 347.021	Negative charged surface: 149.038	Volume: 259.875
Hydrophobic surface: 389.228	Hydrophilic surface: 106.831

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.