MMsINC Database Search


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MMsINC code: MMs01531285

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C1NC(=NC(C)=C1C)N\C(=N\c1cc(ccc1)C)\N

InChI:

InChI=1/C14H17N5O/c1-8-5-4-6-11(7-8)17-13(15)19-14-16-10(3)9(2)12(20)18-14/h4-7H,1-3H3,(H4,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6939 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -3.558	SlogP: 1.31052	Reactive groups: 0

Topological Properties
Globularity: 0.0687804	Sterimol/B1: 2.31612	Sterimol/B2: 2.36461	Sterimol/B3: 4.94923
Sterimol/B4: 7.11472	Sterimol/L: 14.4145

Surface and Volume Properties
Accessible surface: 509.042	Positive charged surface: 335.564	Negative charged surface: 173.478	Volume: 262.875
Hydrophobic surface: 346.236	Hydrophilic surface: 162.806

Pharmacophoric Properties
Hydrogen bond donors: 3	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.