MMsINC Database Search


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MMsINC code: MMs01962614

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C(NCCNC(=O)c1ccc(nc1)\C=N\O)c1ccncc1

InChI:

InChI=1/C15H15N5O3/c21-14(11-3-5-16-6-4-11)17-7-8-18-15(22)12-1-2-13(10-20-23)19-9-12/h1-6,9-10,23H,7-8H2,(H,17,21)(H,18,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9509 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -0.92945	SlogP: 0.4445	Reactive groups: 0

Topological Properties
Globularity: 0.00306497	Sterimol/B1: 2.375	Sterimol/B2: 2.37625	Sterimol/B3: 2.54073
Sterimol/B4: 6.29435	Sterimol/L: 20.4825

Surface and Volume Properties
Accessible surface: 577.335	Positive charged surface: 390.093	Negative charged surface: 187.243	Volume: 288.5
Hydrophobic surface: 359.226	Hydrophilic surface: 218.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.