MMsINC Database Search


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MMsINC code: MMs02472740

Type: Neutral
Formula: C₉H₁₃N₅O

SMILES:

O=C1NC(=Nc2[nH]cnc12)NCCCC

InChI:

InChI=1/C9H13N5O/c1-2-3-4-10-9-13-7-6(8(15)14-9)11-5-12-7/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)=-0.163434 kcal/mol

Physical Properties
Molecular Weight: 207.237 g/mol	logS: -2.14527	SlogP: 0.5303	Reactive groups: 0

Topological Properties
Globularity: 0.0186428	Sterimol/B1: 2.37575	Sterimol/B2: 2.37576	Sterimol/B3: 3.71906
Sterimol/B4: 4.72895	Sterimol/L: 14.4464

Surface and Volume Properties
Accessible surface: 425.887	Positive charged surface: 317.399	Negative charged surface: 108.488	Volume: 191.375
Hydrophobic surface: 242.449	Hydrophilic surface: 183.438

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.