MMsINC Database Search


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MMsINC code: MMs02274686

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)Cc1ccccc1CCO)N

InChI:

InChI=1/C14H15N5O2/c15-14-17-12-11(13(21)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-20/h1-4,8,20H,5-7H2,(H3,15,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8097 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -2.70146	SlogP: 0.42217	Reactive groups: 0

Topological Properties
Globularity: 0.104406	Sterimol/B1: 2.41077	Sterimol/B2: 2.5877	Sterimol/B3: 4.64424
Sterimol/B4: 7.4531	Sterimol/L: 13.2552

Surface and Volume Properties
Accessible surface: 492.45	Positive charged surface: 324.87	Negative charged surface: 167.581	Volume: 259.375
Hydrophobic surface: 256.788	Hydrophilic surface: 235.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.