MMsINC Database Search


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MMsINC code: MMs00305379

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

OC(=O)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C14H15N5O2/c1-8-7-9(2)17-14(16-8)19-13(15)18-11-5-3-10(4-6-11)12(20)21/h3-7H,1-2H3,(H,20,21)(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2909 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.55359	SlogP: 2.25041	Reactive groups: 0

Topological Properties
Globularity: 0.0227868	Sterimol/B1: 2.8356	Sterimol/B2: 3.11958	Sterimol/B3: 3.20743
Sterimol/B4: 5.78455	Sterimol/L: 17.0939

Surface and Volume Properties
Accessible surface: 536.622	Positive charged surface: 345.304	Negative charged surface: 191.319	Volume: 266.625
Hydrophobic surface: 337.74	Hydrophilic surface: 198.882

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

MMs00305380
ASINEX-ZINC04123340