MMsINC Database Search


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MMsINC code: MMs02162258

Type: Neutral
Formula: C₈H₁₀N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)COCCO

InChI:

InChI=1/C8H10N4O3/c13-1-2-15-5-12-4-11-6-7(12)9-3-10-8(6)14/h3-4,13H,1-2,5H2,(H,9,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1507 kcal/mol

Physical Properties
Molecular Weight: 210.193 g/mol	logS: -0.69574	SlogP: -0.4809	Reactive groups: 0

Topological Properties
Globularity: 0.0234711	Sterimol/B1: 2.43852	Sterimol/B2: 2.61878	Sterimol/B3: 2.69643
Sterimol/B4: 5.19575	Sterimol/L: 13.4617

Surface and Volume Properties
Accessible surface: 410.907	Positive charged surface: 315.411	Negative charged surface: 95.496	Volume: 180.5
Hydrophobic surface: 210.888	Hydrophilic surface: 200.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.