MMsINC Database Search


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MMsINC code: MMs00157228

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(ncc23)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8711 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.53814	SlogP: 2.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0164389	Sterimol/B1: 2.6333	Sterimol/B2: 2.93035	Sterimol/B3: 4.02619
Sterimol/B4: 4.6753	Sterimol/L: 17.9442

Surface and Volume Properties
Accessible surface: 518.913	Positive charged surface: 388.316	Negative charged surface: 125.663	Volume: 259.125
Hydrophobic surface: 404.043	Hydrophilic surface: 114.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.