MMsINC Database Search


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MMsINC code: MMs03205304

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CCCCC1NC1=NC(=O)c2n(O)cnc2N1

InChI:

InChI=1/C10H13N5O3/c16-9-7-8(11-5-15(7)17)13-10(14-9)12-6-3-1-2-4-18-6/h5-6,17H,1-4H2,(H2,12,13,14,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.5982 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.49305	SlogP: 0.1583	Reactive groups: 0

Topological Properties
Globularity: 0.0516387	Sterimol/B1: 2.97253	Sterimol/B2: 3.3107	Sterimol/B3: 3.35573
Sterimol/B4: 4.72804	Sterimol/L: 14.5489

Surface and Volume Properties
Accessible surface: 456.076	Positive charged surface: 333.671	Negative charged surface: 122.405	Volume: 215.5
Hydrophobic surface: 243.149	Hydrophilic surface: 212.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.