MMsINC Database Search


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MMsINC code: MMs01825044

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C18H21N5O/c1-4-9-20-18(24)14-15-17(23(16(14)19)10-11(2)3)22-13-8-6-5-7-12(13)21-15/h4-8,11H,1,9-10,19H2,2-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2894 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.95166	SlogP: 3.0049	Reactive groups: 0

Topological Properties
Globularity: 0.0947508	Sterimol/B1: 2.21655	Sterimol/B2: 2.92115	Sterimol/B3: 4.63156
Sterimol/B4: 11.3172	Sterimol/L: 15.2504

Surface and Volume Properties
Accessible surface: 601.088	Positive charged surface: 379.32	Negative charged surface: 221.768	Volume: 321.875
Hydrophobic surface: 386.651	Hydrophilic surface: 214.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.