MMsINC Database Search


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MMsINC code: MMs02700592

Type: Neutral
Formula: C₁₅H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NCC(O)c1ccccc1)C

InChI:

InChI=1/C15H17N5O3/c1-19-12-11(13(22)20(2)15(19)23)17-14(18-12)16-8-10(21)9-6-4-3-5-7-9/h3-7,10,21H,8H2,1-2H3,(H2,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0694 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -2.75788	SlogP: 1.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0451897	Sterimol/B1: 2.12463	Sterimol/B2: 3.61677	Sterimol/B3: 3.64583
Sterimol/B4: 7.21641	Sterimol/L: 16.7518

Surface and Volume Properties
Accessible surface: 555.076	Positive charged surface: 382.065	Negative charged surface: 173.011	Volume: 286.375
Hydrophobic surface: 366.171	Hydrophilic surface: 188.905

Pharmacophoric Properties
Hydrogen bond donors: 4	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.