MMsINC Database Search


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MMsINC code: MMs03176806

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

OC1CC(n2c3ncnc(N)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O2/c12-10-9-11(14-4-13-10)16(5-15-9)7-1-6(3-17)8(18)2-7/h4-8,17-18H,1-3H2,(H2,12,13,14)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7147 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.62172	SlogP: -0.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0887014	Sterimol/B1: 2.42636	Sterimol/B2: 2.65934	Sterimol/B3: 4.17983
Sterimol/B4: 5.26872	Sterimol/L: 14.6387

Surface and Volume Properties
Accessible surface: 460.118	Positive charged surface: 362.851	Negative charged surface: 97.2665	Volume: 226.5
Hydrophobic surface: 204.887	Hydrophilic surface: 255.231

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.