MMsINC Database Search


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MMsINC code: MMs03432801

Type: Neutral
Formula: C₁₀H₁₀N₄O₃

SMILES:

O1C(C=CC1n1c2NC=NC(=O)c2nc1)CO

InChI:

InChI=1/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,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)=67.5363 kcal/mol

Physical Properties
Molecular Weight: 234.215 g/mol	logS: -1.52563	SlogP: 0.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0578062	Sterimol/B1: 2.4022	Sterimol/B2: 2.53523	Sterimol/B3: 3.47222
Sterimol/B4: 5.07548	Sterimol/L: 13.1082

Surface and Volume Properties
Accessible surface: 417.654	Positive charged surface: 279.881	Negative charged surface: 137.773	Volume: 201.5
Hydrophobic surface: 185.439	Hydrophilic surface: 232.215

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.