MMsINC Database Search


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MMsINC code: MMs03255262

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CNc1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H23N5O3/c1-11-5-6-13(7-12(11)2)19-8-14(24)9-23-10-20-16-15(23)17(25)22(4)18(26)21(16)3/h5-7,10,14,19,24H,8-9H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5581 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.02443	SlogP: 1.88114	Reactive groups: 0

Topological Properties
Globularity: 0.061519	Sterimol/B1: 3.1918	Sterimol/B2: 4.69788	Sterimol/B3: 5.14704
Sterimol/B4: 5.54378	Sterimol/L: 18.8906

Surface and Volume Properties
Accessible surface: 629.348	Positive charged surface: 458.983	Negative charged surface: 170.365	Volume: 340.25
Hydrophobic surface: 489.858	Hydrophilic surface: 139.49

Pharmacophoric Properties
Hydrogen bond donors: 2	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.