MMsINC Database Search


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MMsINC code: MMs01058896

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(N1CCN(CC1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C18H19N5O/c1-21-9-11-22(12-10-21)18(24)14-4-6-15(7-5-14)23-13-20-16-3-2-8-19-17(16)23/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.433 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.58824	SlogP: 1.8081	Reactive groups: 0

Topological Properties
Globularity: 0.0817568	Sterimol/B1: 2.47445	Sterimol/B2: 3.05961	Sterimol/B3: 5.23059
Sterimol/B4: 5.92212	Sterimol/L: 17.651

Surface and Volume Properties
Accessible surface: 569.197	Positive charged surface: 425.949	Negative charged surface: 143.248	Volume: 310.375
Hydrophobic surface: 498.674	Hydrophilic surface: 70.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01058897
CHEMDIV-ZINC06900676