MMsINC Database Search


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MMsINC code: MMs03317856

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(CC1CO)CO

InChI:

InChI=1/C11H15N5O3/c12-9-8-10(14-4-13-9)16(5-15-8)11-6(2-17)1-7(3-18)19-11/h4-7,11,17-18H,1-3H2,(H2,12,13,14)/t6-,7+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4184 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.44332	SlogP: -0.6077	Reactive groups: 0

Topological Properties
Globularity: 0.121395	Sterimol/B1: 2.34843	Sterimol/B2: 3.82579	Sterimol/B3: 4.66546
Sterimol/B4: 4.99475	Sterimol/L: 13.1203

Surface and Volume Properties
Accessible surface: 459.053	Positive charged surface: 361.152	Negative charged surface: 97.9009	Volume: 233.75
Hydrophobic surface: 190.861	Hydrophilic surface: 268.192

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.