MMsINC Database Search


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MMsINC code: MMs02231253

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

O=C1N=C(NCCCC)c2[nH]cnc2N1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.4665 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -2.14527	SlogP: 1.0915	Reactive groups: 0

Topological Properties
Globularity: 0.0205175	Sterimol/B1: 2.37543	Sterimol/B2: 2.3774	Sterimol/B3: 3.98625
Sterimol/B4: 5.61795	Sterimol/L: 13.7183

Surface and Volume Properties
Accessible surface: 422.403	Positive charged surface: 313.156	Negative charged surface: 109.247	Volume: 193.375
Hydrophobic surface: 217.224	Hydrophilic surface: 205.179

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