MMsINC Database Search


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MMsINC code: MMs00405784

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(Nc1nc2nc(C)c(C)c(c2cc1)C)c1cn(nc1C)CC

InChI:

InChI=1/C18H21N5O/c1-6-23-9-15(13(5)22-23)18(24)21-16-8-7-14-11(3)10(2)12(4)19-17(14)20-16/h7-9H,6H2,1-5H3,(H,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0227 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.62458	SlogP: 3.59858	Reactive groups: 0

Topological Properties
Globularity: 0.0126402	Sterimol/B1: 2.45624	Sterimol/B2: 3.56284	Sterimol/B3: 4.03535
Sterimol/B4: 5.70395	Sterimol/L: 18.4107

Surface and Volume Properties
Accessible surface: 615.554	Positive charged surface: 392.58	Negative charged surface: 217.008	Volume: 321.375
Hydrophobic surface: 488.986	Hydrophilic surface: 126.568

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.