MMsINC Database Search


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MMsINC code: MMs02411031

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)CCCCC(O)=O

InChI:

InChI=1/C10H12N4O3/c15-7(16)3-1-2-4-14-6-13-8-9(14)11-5-12-10(8)17/h5-6H,1-4H2,(H,15,16)(H,11,12,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1403 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.33144	SlogP: 0.8076	Reactive groups: 0

Topological Properties
Globularity: 0.0542827	Sterimol/B1: 2.52527	Sterimol/B2: 2.82921	Sterimol/B3: 3.38993
Sterimol/B4: 6.5459	Sterimol/L: 15.1522

Surface and Volume Properties
Accessible surface: 444.884	Positive charged surface: 315.398	Negative charged surface: 129.486	Volume: 209.875
Hydrophobic surface: 210.88	Hydrophilic surface: 234.004

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02411032
NCID-ZINC04876752