MMsINC Database Search


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MMsINC code: MMs00302784

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(NCc1cccnc1)c1nnn(c1)C(C)c1ccc(cc1)C

InChI:

InChI=1/C18H19N5O/c1-13-5-7-16(8-6-13)14(2)23-12-17(21-22-23)18(24)20-11-15-4-3-9-19-10-15/h3-10,12,14H,11H2,1-2H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6436 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -2.61303	SlogP: 2.88272	Reactive groups: 0

Topological Properties
Globularity: 0.0602823	Sterimol/B1: 2.38314	Sterimol/B2: 3.67706	Sterimol/B3: 4.02209
Sterimol/B4: 7.96202	Sterimol/L: 18.2907

Surface and Volume Properties
Accessible surface: 606.317	Positive charged surface: 371.464	Negative charged surface: 234.853	Volume: 316.75
Hydrophobic surface: 465.408	Hydrophilic surface: 140.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.