MMsINC Database Search


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MMsINC code: MMs02820365

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1c(OC)cc(NCc2cc3c(nc(nc3N)N)cc2)cc1OC

InChI:

InChI=1/C18H21N5O3/c1-24-14-7-11(8-15(25-2)16(14)26-3)21-9-10-4-5-13-12(6-10)17(19)23-18(20)22-13/h4-8,21H,9H2,1-3H3,(H4,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4446 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.20468	SlogP: 2.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0878689	Sterimol/B1: 2.32374	Sterimol/B2: 4.14525	Sterimol/B3: 5.23791
Sterimol/B4: 9.52499	Sterimol/L: 18.9008

Surface and Volume Properties
Accessible surface: 641.463	Positive charged surface: 505.142	Negative charged surface: 131.19	Volume: 333.75
Hydrophobic surface: 418.654	Hydrophilic surface: 222.809

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.