MMsINC Database Search


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MMsINC code: MMs00321592

Type: Neutral
Formula: C₉H₁₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)N)C

InChI:

InChI=1/C9H13N5O3/c1-13-6-5(7(15)12-9(13)16)14(3-4-17-2)8(10)11-6/h3-4H2,1-2H3,(H2,10,11)(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.3682 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -1.25958	SlogP: -0.3223	Reactive groups: 0

Topological Properties
Globularity: 0.0706379	Sterimol/B1: 2.57468	Sterimol/B2: 3.90016	Sterimol/B3: 4.46349
Sterimol/B4: 5.13922	Sterimol/L: 13.7948

Surface and Volume Properties
Accessible surface: 439.042	Positive charged surface: 347.197	Negative charged surface: 91.8445	Volume: 208.5
Hydrophobic surface: 224.735	Hydrophilic surface: 214.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.