MMsINC Database Search


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MMsINC code: MMs01064666

Type: Neutral
Formula: C₁₅H₂₁N₅O₂

SMILES:

O=C1N(C=Nc2n3CCCCCc3nc12)CC(=O)NC(C)C

InChI:

InChI=1/C15H21N5O2/c1-10(2)17-12(21)8-19-9-16-14-13(15(19)22)18-11-6-4-3-5-7-20(11)14/h9-10H,3-8H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9747 kcal/mol

Physical Properties
Molecular Weight: 303.366 g/mol	logS: -2.39214	SlogP: 1.51607	Reactive groups: 0

Topological Properties
Globularity: 0.05288	Sterimol/B1: 2.45829	Sterimol/B2: 2.83034	Sterimol/B3: 4.55638
Sterimol/B4: 5.75213	Sterimol/L: 17.3138

Surface and Volume Properties
Accessible surface: 550.973	Positive charged surface: 404.97	Negative charged surface: 146.003	Volume: 288.625
Hydrophobic surface: 383.889	Hydrophilic surface: 167.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.