MMsINC Database Search


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MMsINC code: MMs02317475

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC(=O)C(Nc1ncnc2[nH]cnc12)C(CC)C

InChI:

InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8659 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -2.82147	SlogP: 1.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0900515	Sterimol/B1: 2.45611	Sterimol/B2: 3.70783	Sterimol/B3: 4.88613
Sterimol/B4: 5.29269	Sterimol/L: 14.1176

Surface and Volume Properties
Accessible surface: 459.471	Positive charged surface: 345.894	Negative charged surface: 113.577	Volume: 230.625
Hydrophobic surface: 229.818	Hydrophilic surface: 229.653

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02317476
NCID-ZINC01683949