MMsINC Database Search


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MMsINC code: MMs03323150

Type: Neutral
Formula: C₁₅H₁₅N₅O₄

SMILES:

O=C1N=C(Nc2ncn(c12)CC(O)COC(=O)c1ccccc1)N

InChI:

InChI=1/C15H15N5O4/c16-15-18-12-11(13(22)19-15)20(8-17-12)6-10(21)7-24-14(23)9-4-2-1-3-5-9/h1-5,8,10,21H,6-7H2,(H3,16,18,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6856 kcal/mol

Physical Properties
Molecular Weight: 329.316 g/mol	logS: -3.0746	SlogP: 0.2478	Reactive groups: 0

Topological Properties
Globularity: 0.0549763	Sterimol/B1: 2.70405	Sterimol/B2: 3.25119	Sterimol/B3: 4.31511
Sterimol/B4: 5.81447	Sterimol/L: 18.0151

Surface and Volume Properties
Accessible surface: 566.887	Positive charged surface: 363.427	Negative charged surface: 203.46	Volume: 290.25
Hydrophobic surface: 310.689	Hydrophilic surface: 256.198

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