MMsINC Database Search


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MMsINC code: MMs03809793

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O1C(C2C(C2)C1n1c2N=C(NC(=O)c2nc1)N)CO

InChI:

InChI=1/C11H13N5O3/c12-11-14-8-7(9(18)15-11)13-3-16(8)10-5-1-4(5)6(2-17)19-10/h3-6,10,17H,1-2H2,(H3,12,14,15,18)/t4-,5+,6-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2026 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.57401	SlogP: -0.806	Reactive groups: 0

Topological Properties
Globularity: 0.0924811	Sterimol/B1: 2.40078	Sterimol/B2: 3.67544	Sterimol/B3: 4.2558
Sterimol/B4: 5.95602	Sterimol/L: 13.5558

Surface and Volume Properties
Accessible surface: 460.998	Positive charged surface: 331.651	Negative charged surface: 129.348	Volume: 227.625
Hydrophobic surface: 199.317	Hydrophilic surface: 261.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.