MMsINC Database Search


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MMsINC code: MMs01724964

Type: Neutral
Formula: C₁₀H₁₂N₄O₃

SMILES:

O1C(CCC1n1c2N=CNC(=O)c2nc1)CO

InChI:

InChI=1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8009 kcal/mol

Physical Properties
Molecular Weight: 236.231 g/mol	logS: -1.42335	SlogP: 0.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0646439	Sterimol/B1: 2.49185	Sterimol/B2: 2.54231	Sterimol/B3: 3.85952
Sterimol/B4: 5.11565	Sterimol/L: 13.4623

Surface and Volume Properties
Accessible surface: 429.684	Positive charged surface: 319.575	Negative charged surface: 110.109	Volume: 204.875
Hydrophobic surface: 230.106	Hydrophilic surface: 199.578

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.