MMsINC Database Search


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MMsINC code: MMs00242216

Type: Neutral
Formula: C₁₄H₁₅N₇O

SMILES:

O=C(N)CNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H15N7O/c1-9-17-13(16-7-11(15)22)12-14(18-9)21(20-19-12)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,22)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2291 kcal/mol

Physical Properties
Molecular Weight: 297.322 g/mol	logS: -2.8645	SlogP: 0.74162	Reactive groups: 0

Topological Properties
Globularity: 0.087294	Sterimol/B1: 1.98662	Sterimol/B2: 3.7244	Sterimol/B3: 4.36992
Sterimol/B4: 7.64433	Sterimol/L: 15.9022

Surface and Volume Properties
Accessible surface: 539.872	Positive charged surface: 348.682	Negative charged surface: 191.19	Volume: 275
Hydrophobic surface: 325.318	Hydrophilic surface: 214.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.