MMsINC Database Search


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MMsINC code: MMs02626039

Type: Neutral
Formula: C₁₀H₁₅N₅O₃

SMILES:

O=C1NC(=Nc2n(cnc12)CC(CCO)CO)N

InChI:

InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)3-6(4-17)1-2-16/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8293 kcal/mol

Physical Properties
Molecular Weight: 253.262 g/mol	logS: -0.97409	SlogP: -1.17	Reactive groups: 0

Topological Properties
Globularity: 0.0821104	Sterimol/B1: 2.32344	Sterimol/B2: 2.86952	Sterimol/B3: 3.39039
Sterimol/B4: 7.04701	Sterimol/L: 13.6058

Surface and Volume Properties
Accessible surface: 442.2	Positive charged surface: 336.015	Negative charged surface: 106.185	Volume: 224.375
Hydrophobic surface: 197.375	Hydrophilic surface: 244.825

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.