MMsINC Database Search


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MMsINC code: MMs02272048

Type: Neutral
Formula: C₁₅H₁₅N₅O₄

SMILES:

O=C1NC(=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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3008 kcal/mol

Physical Properties
Molecular Weight: 329.316 g/mol	logS: -3.0746	SlogP: 0.057	Reactive groups: 0

Topological Properties
Globularity: 0.0612928	Sterimol/B1: 2.93129	Sterimol/B2: 2.94591	Sterimol/B3: 4.18418
Sterimol/B4: 6.11176	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 570.705	Positive charged surface: 361.735	Negative charged surface: 208.97	Volume: 288.75
Hydrophobic surface: 299.652	Hydrophilic surface: 271.053

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.