MMsINC Database Search


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MMsINC code: MMs02219279

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

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

InChI:

InChI=1/C9H12N6O3/c10-4(8(17)18)1-2-15-3-12-5-6(15)13-9(11)14-7(5)16/h3-4H,1-2,10H2,(H,17,18)(H3,11,13,14,16)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0176 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.99004	SlogP: -1.3589	Reactive groups: 0

Topological Properties
Globularity: 0.0974481	Sterimol/B1: 2.30326	Sterimol/B2: 2.94012	Sterimol/B3: 3.83127
Sterimol/B4: 7.05133	Sterimol/L: 12.854

Surface and Volume Properties
Accessible surface: 451.083	Positive charged surface: 305.478	Negative charged surface: 145.605	Volume: 210.875
Hydrophobic surface: 125.638	Hydrophilic surface: 325.445

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.