MMsINC Database Search


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MMsINC code: MMs02307312

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)CCCC)N

InChI:

InChI=1/C9H13N5O/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.31934 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -2.14527	SlogP: 0.6392	Reactive groups: 0

Topological Properties
Globularity: 0.0696418	Sterimol/B1: 2.22744	Sterimol/B2: 3.46069	Sterimol/B3: 3.9913
Sterimol/B4: 5.83041	Sterimol/L: 12.6429

Surface and Volume Properties
Accessible surface: 423.128	Positive charged surface: 309.867	Negative charged surface: 113.261	Volume: 192
Hydrophobic surface: 216.752	Hydrophilic surface: 206.376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.