MMsINC Database Search


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MMsINC code: MMs02514010

Type: Neutral
Formula: C₁₅H₂₃N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)CC1CCC(CO)(C)C1(C)C)N

InChI:

InChI=1/C15H23N5O2/c1-14(2)9(4-5-15(14,3)7-21)6-20-8-17-10-11(20)18-13(16)19-12(10)22/h8-9,21H,4-7H2,1-3H3,(H3,16,18,19,22)/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8521 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -3.03755	SlogP: 1.2739	Reactive groups: 0

Topological Properties
Globularity: 0.119766	Sterimol/B1: 2.14429	Sterimol/B2: 4.26178	Sterimol/B3: 4.97359
Sterimol/B4: 5.80038	Sterimol/L: 14.6429

Surface and Volume Properties
Accessible surface: 514.974	Positive charged surface: 368.889	Negative charged surface: 146.086	Volume: 290.875
Hydrophobic surface: 248.548	Hydrophilic surface: 266.426

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.