MMsINC Database Search


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MMsINC code: MMs03454242

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

OC1C(n2c3ncnc(N)c3nc2)CCC1=O

InChI:

InChI=1/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-5,8,17H,1-2H2,(H2,11,12,13)/t5-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3399 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -1.75943	SlogP: -0.2311	Reactive groups: 0

Topological Properties
Globularity: 0.129863	Sterimol/B1: 2.52757	Sterimol/B2: 3.55256	Sterimol/B3: 4.3324
Sterimol/B4: 5.86691	Sterimol/L: 13.0896

Surface and Volume Properties
Accessible surface: 423.45	Positive charged surface: 299.075	Negative charged surface: 124.375	Volume: 202.625
Hydrophobic surface: 171.728	Hydrophilic surface: 251.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.