MMsINC Database Search


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MMsINC code: MMs03903801

Type: Neutral
Formula: C₁₈H₁₉N₇O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C18H19N7O/c19-17-16-18(23-10-22-17)25(11-24-16)8-6-15(26)20-7-5-12-9-21-14-4-2-1-3-13(12)14/h1-4,9-11,21H,5-8H2,(H,20,26)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7321 kcal/mol

Physical Properties
Molecular Weight: 349.398 g/mol	logS: -3.57185	SlogP: 1.90517	Reactive groups: 0

Topological Properties
Globularity: 0.0248222	Sterimol/B1: 2.56482	Sterimol/B2: 3.29432	Sterimol/B3: 3.37233
Sterimol/B4: 6.97181	Sterimol/L: 20.226

Surface and Volume Properties
Accessible surface: 632.889	Positive charged surface: 446.467	Negative charged surface: 181.703	Volume: 328.125
Hydrophobic surface: 381.231	Hydrophilic surface: 251.658

Pharmacophoric Properties
Hydrogen bond donors: 3	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.