MMsINC Database Search


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MMsINC code: MMs02625319

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

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

InChI:

InChI=1/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2142 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -0.89776	SlogP: -1.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0659727	Sterimol/B1: 2.33934	Sterimol/B2: 3.05739	Sterimol/B3: 3.10007
Sterimol/B4: 7.16589	Sterimol/L: 13.6532

Surface and Volume Properties
Accessible surface: 447.031	Positive charged surface: 326.169	Negative charged surface: 120.861	Volume: 207.625
Hydrophobic surface: 172.434	Hydrophilic surface: 274.597

Pharmacophoric Properties
Hydrogen bond donors: 4	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.