MMsINC Database Search


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MMsINC code: MMs03699398

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)N)C

InChI:

InChI=1/C14H15N5O/c1-3-19-12-9(5-4-8-16-12)14(20)18(2)10-6-7-11(15)17-13(10)19/h4-8H,3H2,1-2H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6943 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -1.82024	SlogP: 1.8068	Reactive groups: 0

Topological Properties
Globularity: 0.392651	Sterimol/B1: 2.46838	Sterimol/B2: 3.79928	Sterimol/B3: 5.7367
Sterimol/B4: 6.7898	Sterimol/L: 12.1908

Surface and Volume Properties
Accessible surface: 472.676	Positive charged surface: 337.121	Negative charged surface: 135.555	Volume: 254.875
Hydrophobic surface: 319.848	Hydrophilic surface: 152.828

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.