MMsINC Database Search


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MMsINC code: MMs02442099

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O=C1NC=Nc2n(cnc12)CCC(N)C(O)=O

InChI:

InChI=1/C9H11N5O3/c10-5(9(16)17)1-2-14-4-13-6-7(14)11-3-12-8(6)15/h3-5H,1-2,10H2,(H,16,17)(H,11,12,15)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8281 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -0.93911	SlogP: -0.6453	Reactive groups: 0

Topological Properties
Globularity: 0.096891	Sterimol/B1: 2.56256	Sterimol/B2: 3.21592	Sterimol/B3: 3.47943
Sterimol/B4: 6.4336	Sterimol/L: 12.9889

Surface and Volume Properties
Accessible surface: 431.547	Positive charged surface: 302.351	Negative charged surface: 129.196	Volume: 203
Hydrophobic surface: 152.36	Hydrophilic surface: 279.187

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.